3-[(S)-hydroxy(phenyl)methyl]-4-pyridin-3-yl-1H-1,2,4-triazol-5-one

C14H12N4O2 — CID 95132014

IUPAC3-[(S)-hydroxy(phenyl)methyl]-4-pyridin-3-yl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc([C@@H](O)c2ccccc2)n1-c1cccnc1
InChIInChI=1S/C14H12N4O2/c19-12(10-5-2-1-3-6-10)13-16-17-14(20)18(13)11-7-4-8-15-9-11/h1-9,12,19H,(H,17,20)/t12-/m0/s1
InChIKeyLSQMTUNEYHIBTI-LBPRGKRZSA-N
MW268.28 g/mol
LogP1.04
Rot. Bonds3

About 3-[(S)-hydroxy(phenyl)methyl]-4-pyridin-3-yl-1H-1,2,4-triazol-5-one

3-[(S)-hydroxy(phenyl)methyl]-4-pyridin-3-yl-1H-1,2,4-triazol-5-one (PubChem CID 95132014) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-[(S)-hydroxy(phenyl)methyl]-4-pyridin-3-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(S)-hydroxy(phenyl)methyl]-4-pyridin-3-yl-1H-1,2,4-triazol-5-one
PubChem CID95132014
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name3-[(S)-hydroxy(phenyl)methyl]-4-pyridin-3-yl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc([C@@H](O)c2ccccc2)n1-c1cccnc1
InChIInChI=1S/C14H12N4O2/c19-12(10-5-2-1-3-6-10)13-16-17-14(20)18(13)11-7-4-8-15-9-11/h1-9,12,19H,(H,17,20)/t12-/m0/s1
InChIKeyLSQMTUNEYHIBTI-LBPRGKRZSA-N
XLogP1.04
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-hydroxy(phenyl)methyl]-4-pyridin-3-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(S)-hydroxy(phenyl)methyl]-4-pyridin-3-yl-1H-1,2,4-triazol-5-one (CID 95132014) is 3-[(S)-hydroxy(phenyl)methyl]-4-pyridin-3-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(S)-hydroxy(phenyl)methyl]-4-pyridin-3-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(S)-hydroxy(phenyl)methyl]-4-pyridin-3-yl-1H-1,2,4-triazol-5-one is O=c1[nH]nc([C@@H](O)c2ccccc2)n1-c1cccnc1.
What is the InChIKey of 3-[(S)-hydroxy(phenyl)methyl]-4-pyridin-3-yl-1H-1,2,4-triazol-5-one?
The InChIKey is LSQMTUNEYHIBTI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H12N4O2/c19-12(10-5-2-1-3-6-10)13-16-17-14(20)18(13)11-7-4-8-15-9-11/h1-9,12,19H,(H,17,20)/t12-/m0/s1.
What are the key properties of 3-[(S)-hydroxy(phenyl)methyl]-4-pyridin-3-yl-1H-1,2,4-triazol-5-one?
3-[(S)-hydroxy(phenyl)methyl]-4-pyridin-3-yl-1H-1,2,4-triazol-5-one has a molecular weight of 268.28 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-hydroxy(phenyl)methyl]-4-pyridin-3-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95132014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).