CAS
936940-15-7 Purity
96%
936940-15-7 Purity
96%
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Ethyl 2-(5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl)acetate
CAS
936940-52-2
Catalog Number
ACM936940522
Category
Other Products
Molecular Weight
198.23
Molecular Formula
C8H14N4O2
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Specification
Synonyms
AG-H-82820, 936940-52-2, ETHYL [5-(1-AMINOETHYL)-4H-1,2,4-TRIAZOL-3-YL]ACETATE, ETHYL 2-(5-(1-AMINOETHYL)-4H-1,2,4-TRIAZOL-3-YL)ACETATE, Ambcb4004166, CTK5H2827, AKOS006331921, AK-40588, S14-1905, I14-13231
IUPAC Name
ethyl 2-[3-(1-aminoethyl)-1H-1,2,4-triazol-5-yl]acetate
Canonical SMILES
CCOC(=O)CC1=NC(=NN1)C(C)N
InChI Key
MDFNPBRKOMUZBQ-UHFFFAOYSA-N
Boiling Point
382.5ºC at 760 mmHg
Flash Point
185.1ºC
Density
1.233g/cm³
Exact Mass
198.11200
H-Bond Acceptor
5
H-Bond Donor
2
What is the molecular formula of Ethyl 2-(5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl)acetate?
The molecular formula is C8H14N4O2.
What is the molecular weight of Ethyl 2-(5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl)acetate?
The molecular weight is 198.22 g/mol.
What is the IUPAC name of Ethyl 2-(5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl)acetate?
The IUPAC name is ethyl 2-[3-(1-aminoethyl)-1H-1,2,4-triazol-5-yl]acetate.
What is the InChIKey of Ethyl 2-(5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl)acetate?
The InChIKey is MDFNPBRKOMUZBQ-UHFFFAOYSA-N.
What is the canonical SMILES for Ethyl 2-(5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl)acetate?
The canonical SMILES is CCOC(=O)CC1=NC(=NN1)C(C)N.
What is the XLogP3-AA value of Ethyl 2-(5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl)acetate?
The XLogP3-AA value is -0.5.
How many hydrogen bond donor counts are present in Ethyl 2-(5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl)acetate?
There are 2 hydrogen bond donor counts.
How many hydrogen bond acceptor counts are present in Ethyl 2-(5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl)acetate?
There are 5 hydrogen bond acceptor counts.
What is the topological polar surface area of Ethyl 2-(5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl)acetate?
The topological polar surface area is 93.9 Ų.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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