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

C7H8N4O2 — CID 94864644

IUPAC(2R)-2-(3-cyano-1,2,4-triazol-1-yl)butanoic acid
SMILESCC[C@H](C(=O)O)n1cnc(C#N)n1
InChIInChI=1S/C7H8N4O2/c1-2-5(7(12)13)11-4-9-6(3-8)10-11/h4-5H,2H2,1H3,(H,12,13)/t5-/m1/s1
InChIKeyAGMJUQOUQIJLIL-RXMQYKEDSA-N
MW180.17 g/mol
LogP0.19
Rot. Bonds3

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

(2R)-2-(3-cyano-1,2,4-triazol-1-yl)butanoic acid (PubChem CID 94864644) has the molecular formula C7H8N4O2 and a molecular weight of 180.17 g/mol. Its IUPAC name is (2R)-2-(3-cyano-1,2,4-triazol-1-yl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-cyano-1,2,4-triazol-1-yl)butanoic acid
PubChem CID94864644
Molecular FormulaC7H8N4O2
Molecular Weight180.17 g/mol
Exact Mass180.06
IUPAC Name(2R)-2-(3-cyano-1,2,4-triazol-1-yl)butanoic acid
SMILESCC[C@H](C(=O)O)n1cnc(C#N)n1
InChIInChI=1S/C7H8N4O2/c1-2-5(7(12)13)11-4-9-6(3-8)10-11/h4-5H,2H2,1H3,(H,12,13)/t5-/m1/s1
InChIKeyAGMJUQOUQIJLIL-RXMQYKEDSA-N
XLogP0.19
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-cyano-1,2,4-triazol-1-yl)butanoic acid?
The IUPAC name of (2R)-2-(3-cyano-1,2,4-triazol-1-yl)butanoic acid (CID 94864644) is (2R)-2-(3-cyano-1,2,4-triazol-1-yl)butanoic acid.
What is the SMILES notation for (2R)-2-(3-cyano-1,2,4-triazol-1-yl)butanoic acid?
The canonical SMILES for (2R)-2-(3-cyano-1,2,4-triazol-1-yl)butanoic acid is CC[C@H](C(=O)O)n1cnc(C#N)n1.
What is the InChIKey of (2R)-2-(3-cyano-1,2,4-triazol-1-yl)butanoic acid?
The InChIKey is AGMJUQOUQIJLIL-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H8N4O2/c1-2-5(7(12)13)11-4-9-6(3-8)10-11/h4-5H,2H2,1H3,(H,12,13)/t5-/m1/s1.
What are the key properties of (2R)-2-(3-cyano-1,2,4-triazol-1-yl)butanoic acid?
(2R)-2-(3-cyano-1,2,4-triazol-1-yl)butanoic acid has a molecular weight of 180.17 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-cyano-1,2,4-triazol-1-yl)butanoic acid is sourced from PubChem (CID 94864644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).