CAS
936751-11-0 Purity
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936751-11-0 Purity
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5-(2,4-Dichlorophenyl)-4-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CAS
93677-85-1
Catalog Number
ACM93677851
Category
Other Products
Molecular Weight
336.238940 [g/mol]
Molecular Formula
C15H11Cl2N3S
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Specification
Synonyms
5-(2,4-dichlorophenyl)-4-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol, 93677-85-1, AJ-292/12333007, BAS 00941695, AC1Q2NS7, AC1Q7F8I, Oprea1_417233, SureCN13047037, AC1LG316, CTK8F6334, MolPort-001-801-427, AR-1G4957, AKOS000678246, AG-H-82747, MCULE-6731468879, EN300-09093, T5225472, 5-(2,4-Dichloro-phenyl)-4-o-tolyl-4H-[1,2,4]triazole-3-thiol, 3-(2,4-dichlorophenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
IUPAC Name
3-(2,4-dichlorophenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
Canonical SMILES
CC1=CC=CC=C1N2C(=NNC2=S)C3=C(C=C(C=C3)Cl)Cl
InChI Key
KQIRTXDTOXJSCL-UHFFFAOYSA-N
Boiling Point
431.3ºC at 760mmHg
Flash Point
214.6ºC
Density
1.42g/cm³
Exact Mass
335.00500
H-Bond Acceptor
2
H-Bond Donor
1
What is the molecular formula of the compound with PubChem CID 764340?
The molecular formula is C15H11Cl2N3S.
What is the molecular weight of the compound?
The molecular weight is 336.2 g/mol.
What is the IUPAC name of the compound?
The IUPAC name is 3-(2,4-dichlorophenyl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the Canonical SMILES representation of the compound?
The Canonical SMILES is CC1=CC=CC=C1N2C(=NNC2=S)C3=C(C=C(C=C3)Cl)Cl.
What is the InChI of the compound?
The InChI is InChI=1S/C15H11Cl2N3S/c1-9-4-2-3-5-13(9)20-14(18-19-15(20)21)11-7-6-10(16)8-12(11)17/h2-8H,1H3,(H,19,21).
What is the InChIKey of the compound?
The InChIKey is KQIRTXDTOXJSCL-UHFFFAOYSA-N.
How many hydrogen bond donor counts does the compound have?
The compound has 1 hydrogen bond donor count.
What is the topological polar surface area of the compound?
The topological polar surface area is 59.7 Ų.
What is the XLogP3-AA value of the compound?
The XLogP3-AA value is 4.8.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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