CAS
90322-83-1 Purity
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90322-83-1 Purity
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4-(2H-1,2,3-Triazol-2-yl)benzoic acid
CAS
90322-96-6
Catalog Number
ACM90322966
Category
Other Products
Molecular Weight
189.170780 [g/mol]
Molecular Formula
C9H7N3O2
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Specification
Synonyms
SCHEMBL470299, AKOS022794942, 4-(2H-1,2,3-triazol-2-yl)Benzoic acid, DB-078651, 90322-96-6
IUPAC Name
4-(triazol-2-yl)benzoic acid
Canonical SMILES
C1=CC(=CC=C1C(=O)O)N2N=CC=N2
InChI Key
KRRWMVZQMVHANB-UHFFFAOYSA-N
Exact Mass
189.05400
H-Bond Acceptor
4
H-Bond Donor
1
What is the molecular formula of the compound?
The molecular formula of the compound is C9H7N3O2.
What is the molecular weight of the compound?
The molecular weight of the compound is 189.17 g/mol.
What is the IUPAC name of the compound?
The IUPAC name of the compound is 4-(triazol-2-yl)benzoic acid.
What is the InChI of the compound?
The InChI of the compound is InChI=1S/C9H7N3O2/c13-9(14)7-1-3-8(4-2-7)12-10-5-6-11-12/h1-6H,(H,13,14).
What is the InChIKey of the compound?
The InChIKey of the compound is KRRWMVZQMVHANB-UHFFFAOYSA-N.
What is the Canonical SMILES of the compound?
The Canonical SMILES of the compound is C1=CC(=CC=C1C(=O)O)N2N=CC=N2.
How many hydrogen bond donor counts does the compound have?
The compound has 1 hydrogen bond donor count.
How many hydrogen bond acceptor counts does the compound have?
The compound has 4 hydrogen bond acceptor counts.
What is the topological polar surface area of the compound?
The topological polar surface area of the compound is 68 Å^2.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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