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

C5H4N4O2 — CID 60710203

IUPAC2-(3-cyano-1,2,4-triazol-1-yl)acetic acid
SMILESN#Cc1ncn(CC(=O)O)n1
InChIInChI=1S/C5H4N4O2/c6-1-4-7-3-9(8-4)2-5(10)11/h3H,2H2,(H,10,11)
InChIKeyFFPPDHULQMPMJG-UHFFFAOYSA-N
MW152.11 g/mol
LogP-0.77
Rot. Bonds2

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

2-(3-cyano-1,2,4-triazol-1-yl)acetic acid (PubChem CID 60710203) has the molecular formula C5H4N4O2 and a molecular weight of 152.11 g/mol. Its IUPAC name is 2-(3-cyano-1,2,4-triazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-cyano-1,2,4-triazol-1-yl)acetic acid
PubChem CID60710203
Molecular FormulaC5H4N4O2
Molecular Weight152.11 g/mol
Exact Mass152.03
IUPAC Name2-(3-cyano-1,2,4-triazol-1-yl)acetic acid
SMILESN#Cc1ncn(CC(=O)O)n1
InChIInChI=1S/C5H4N4O2/c6-1-4-7-3-9(8-4)2-5(10)11/h3H,2H2,(H,10,11)
InChIKeyFFPPDHULQMPMJG-UHFFFAOYSA-N
XLogP-0.77
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.11
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,2,4-Triazole-1-acetic acid
CID 1810180
1-methyl-1H-1,2,4-triazole-3-carboxylic acid
CID 21981802
sodium 1-methyl-1H-1,2,4-triazole-5-carboxylate
CID 126809423
4-Methyl-4H-1,2,4-triazole-3-carboxylic acid
CID 54512152
2-(dimethyl-1H-1,2,4-triazol-1-yl)acetic acid hydrochloride
CID 67010170
methyl 1-(2-hydroxyethyl)-1H-1,2,4-triazole-3-carboxylate
CID 78955701
1-ethyl-1H-1,2,4-triazole-3-carboxylic acid
CID 83815140
2-[3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl]acetic acid
CID 84034029
1-tert-butyl-1H-1,2,4-triazole-3-carboxylic acid
CID 119031458
lithium 1-ethyl-1H-1,2,4-triazole-5-carboxylate
CID 138040722
2-(3-cyano-1H-1,2,4-triazol-1-yl)propanoic acid
CID 60710204
2-[3-(methoxycarbonyl)-1H-1,2,4-triazol-1-yl]acetic acid
CID 81668029

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)acetic acid?
The IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)acetic acid (CID 60710203) is 2-(3-cyano-1,2,4-triazol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-cyano-1,2,4-triazol-1-yl)acetic acid?
The canonical SMILES for 2-(3-cyano-1,2,4-triazol-1-yl)acetic acid is N#Cc1ncn(CC(=O)O)n1.
What is the InChIKey of 2-(3-cyano-1,2,4-triazol-1-yl)acetic acid?
The InChIKey is FFPPDHULQMPMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4O2/c6-1-4-7-3-9(8-4)2-5(10)11/h3H,2H2,(H,10,11).
What are the key properties of 2-(3-cyano-1,2,4-triazol-1-yl)acetic acid?
2-(3-cyano-1,2,4-triazol-1-yl)acetic acid has a molecular weight of 152.11 g/mol, XLogP of -0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-1,2,4-triazol-1-yl)acetic acid is sourced from PubChem (CID 60710203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).