(2S)-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)butanoic acid

C11H12N4O2 — CID 97114136

IUPAC(2S)-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)butanoic acid
SMILESCC[C@H](C(=O)O)c1nc(-c2cccnc2)n[nH]1
InChIInChI=1S/C11H12N4O2/c1-2-8(11(16)17)10-13-9(14-15-10)7-4-3-5-12-6-7/h3-6,8H,2H2,1H3,(H,16,17)(H,13,14,15)/t8-/m0/s1
InChIKeyFVCRTVUTNJYLMR-QMMMGPOBSA-N
MW232.24 g/mol
LogP1.44
Rot. Bonds4

About (2S)-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)butanoic acid

(2S)-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)butanoic acid (PubChem CID 97114136) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is (2S)-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)butanoic acid
PubChem CID97114136
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name(2S)-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)butanoic acid
SMILESCC[C@H](C(=O)O)c1nc(-c2cccnc2)n[nH]1
InChIInChI=1S/C11H12N4O2/c1-2-8(11(16)17)10-13-9(14-15-10)7-4-3-5-12-6-7/h3-6,8H,2H2,1H3,(H,16,17)(H,13,14,15)/t8-/m0/s1
InChIKeyFVCRTVUTNJYLMR-QMMMGPOBSA-N
XLogP1.44
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)butanoic acid?
The IUPAC name of (2S)-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)butanoic acid (CID 97114136) is (2S)-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)butanoic acid.
What is the SMILES notation for (2S)-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)butanoic acid?
The canonical SMILES for (2S)-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)butanoic acid is CC[C@H](C(=O)O)c1nc(-c2cccnc2)n[nH]1.
What is the InChIKey of (2S)-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)butanoic acid?
The InChIKey is FVCRTVUTNJYLMR-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-2-8(11(16)17)10-13-9(14-15-10)7-4-3-5-12-6-7/h3-6,8H,2H2,1H3,(H,16,17)(H,13,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)butanoic acid?
(2S)-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)butanoic acid has a molecular weight of 232.24 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)butanoic acid is sourced from PubChem (CID 97114136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).