3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoic acid

C6H6N4O3 — CID 130593512

IUPAC3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoic acid
SMILESN#Cc1ncn(CC(O)C(=O)O)n1
InChIInChI=1S/C6H6N4O3/c7-1-5-8-3-10(9-5)2-4(11)6(12)13/h3-4,11H,2H2,(H,12,13)
InChIKeyYBPAISIJWXVGEU-UHFFFAOYSA-N
MW182.14 g/mol
LogP-1.40
Rot. Bonds3

About 3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoic acid

3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoic acid (PubChem CID 130593512) has the molecular formula C6H6N4O3 and a molecular weight of 182.14 g/mol. Its IUPAC name is 3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoic acid
PubChem CID130593512
Molecular FormulaC6H6N4O3
Molecular Weight182.14 g/mol
Exact Mass182.04
IUPAC Name3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoic acid
SMILESN#Cc1ncn(CC(O)C(=O)O)n1
InChIInChI=1S/C6H6N4O3/c7-1-5-8-3-10(9-5)2-4(11)6(12)13/h3-4,11H,2H2,(H,12,13)
InChIKeyYBPAISIJWXVGEU-UHFFFAOYSA-N
XLogP-1.40
TPSA112.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 5-1.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-Hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid
CID 84650507
2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propanoic acid hydrochloride
CID 132300826
(2R)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid
CID 137462784
(2R)-2-hydroxy-3-(3-methyl-1,2,4-triazol-1-yl)propanoic acid
CID 137463262
2-Hydroxy-3-(3-methyl-1,2,4-triazol-1-yl)propanoic acid
CID 137463264
(2R)-2-hydroxy-3-(5-methyl-1,2,4-triazol-1-yl)propanoic acid
CID 137465204
2-Hydroxy-3-(5-methyl-1,2,4-triazol-1-yl)propanoic acid
CID 137465205
propan-2-yl (2R)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoate
CID 147817299
ethyl (2R)-2-hydroxy-3-(3-methyl-1,2,4-triazol-1-yl)propanoate
CID 152360441
(2R)-3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoic acid
CID 152491625
ethyl (2R)-2-hydroxy-3-(5-methyl-1,2,4-triazol-1-yl)propanoate
CID 155660304
ethyl (2R)-3-(3-ethyl-1,2,4-triazol-1-yl)-2-hydroxypropanoate
CID 163824978

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoic acid?
The IUPAC name of 3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoic acid (CID 130593512) is 3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoic acid.
What is the SMILES notation for 3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoic acid?
The canonical SMILES for 3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoic acid is N#Cc1ncn(CC(O)C(=O)O)n1.
What is the InChIKey of 3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoic acid?
The InChIKey is YBPAISIJWXVGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O3/c7-1-5-8-3-10(9-5)2-4(11)6(12)13/h3-4,11H,2H2,(H,12,13).
What are the key properties of 3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoic acid?
3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoic acid has a molecular weight of 182.14 g/mol, XLogP of -1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-1,2,4-triazol-1-yl)-2-hydroxypropanoic acid is sourced from PubChem (CID 130593512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).