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

C6H6N4O2 — CID 60710204

IUPAC2-(3-cyano-1,2,4-triazol-1-yl)propanoic acid
SMILESCC(C(=O)O)n1cnc(C#N)n1
InChIInChI=1S/C6H6N4O2/c1-4(6(11)12)10-3-8-5(2-7)9-10/h3-4H,1H3,(H,11,12)
InChIKeyMOPPYLLVEPJQIC-UHFFFAOYSA-N
MW166.14 g/mol
LogP-0.20
Rot. Bonds2

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

2-(3-cyano-1,2,4-triazol-1-yl)propanoic acid (PubChem CID 60710204) has the molecular formula C6H6N4O2 and a molecular weight of 166.14 g/mol. Its IUPAC name is 2-(3-cyano-1,2,4-triazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-cyano-1,2,4-triazol-1-yl)propanoic acid
PubChem CID60710204
Molecular FormulaC6H6N4O2
Molecular Weight166.14 g/mol
Exact Mass166.05
IUPAC Name2-(3-cyano-1,2,4-triazol-1-yl)propanoic acid
SMILESCC(C(=O)O)n1cnc(C#N)n1
InChIInChI=1S/C6H6N4O2/c1-4(6(11)12)10-3-8-5(2-7)9-10/h3-4H,1H3,(H,11,12)
InChIKeyMOPPYLLVEPJQIC-UHFFFAOYSA-N
XLogP-0.20
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-1H-1,2,4-triazole-3-carboxylic acid
CID 21981802
2-(3-cyano-1H-1,2,4-triazol-1-yl)acetic acid
CID 60710203
1-ethyl-1H-1,2,4-triazole-3-carboxylic acid
CID 83815140
lithium 1-(propan-2-yl)-1H-1,2,4-triazole-5-carboxylate
CID 86812416
1-tert-butyl-1H-1,2,4-triazole-3-carboxylic acid
CID 119031458
2-(1H-1,2,4-triazol-1-yl)propanoic acid hydrochloride
CID 45075154
lithium 2-(3-methyl-1H-1,2,4-triazol-1-yl)acetate
CID 145915416
2-Propyl-1,2,4-triazole-3-carboxylic acid
CID 89474935
2-(1H-1,2,4-Triazol-1-yl)propanoic acid
CID 16785201
1-Methyl-1H-1,2,4-triazole-5-carboxylic acid
CID 51063857
1-Isopropyl-1H-1,2,4-triazole-5-carboxylic acid
CID 58337020
2-(3-Methyl-1H-1,2,4-triazol-1-yl)acetic acid
CID 59069112

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)propanoic acid?
The IUPAC name of 2-(3-cyano-1,2,4-triazol-1-yl)propanoic acid (CID 60710204) is 2-(3-cyano-1,2,4-triazol-1-yl)propanoic acid.
What is the SMILES notation for 2-(3-cyano-1,2,4-triazol-1-yl)propanoic acid?
The canonical SMILES for 2-(3-cyano-1,2,4-triazol-1-yl)propanoic acid is CC(C(=O)O)n1cnc(C#N)n1.
What is the InChIKey of 2-(3-cyano-1,2,4-triazol-1-yl)propanoic acid?
The InChIKey is MOPPYLLVEPJQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O2/c1-4(6(11)12)10-3-8-5(2-7)9-10/h3-4H,1H3,(H,11,12).
What are the key properties of 2-(3-cyano-1,2,4-triazol-1-yl)propanoic acid?
2-(3-cyano-1,2,4-triazol-1-yl)propanoic acid has a molecular weight of 166.14 g/mol, XLogP of -0.20, 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)propanoic acid is sourced from PubChem (CID 60710204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).