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

C14H12N4O2 — CID 95132015

IUPAC3-[(R)-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-/m1/s1
InChIKeyLSQMTUNEYHIBTI-GFCCVEGCSA-N
MW268.28 g/mol
LogP1.04
Rot. Bonds3

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

3-[(R)-hydroxy(phenyl)methyl]-4-pyridin-3-yl-1H-1,2,4-triazol-5-one (PubChem CID 95132015) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-[(R)-hydroxy(phenyl)methyl]-4-pyridin-3-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(R)-hydroxy(phenyl)methyl]-4-pyridin-3-yl-1H-1,2,4-triazol-5-one
PubChem CID95132015
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name3-[(R)-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-/m1/s1
InChIKeyLSQMTUNEYHIBTI-GFCCVEGCSA-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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Related Compounds

5-(hydroxymethyl)-8-pyridin-4-yl-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one
CID 69453348
6-tert-butyl-5-[1-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 69483247
6-tert-butyl-5-[3-(4-fluorophenyl)-1-hydroxypropyl]-8-(2-pyridin-3-ylethylamino)-2H-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 69483597
1-[2-(4-Fluorophenyl)-2-hydroxyethyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
CID 45827087
1-[2-(2-Fluorophenyl)-2-hydroxyethyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
CID 45827088
1-[2-(2,4-Difluorophenyl)-2-hydroxyethyl]-3-[6-(dimethylamino)-3-pyridinyl]urea
CID 45827105
1-[2-(4-Fluorophenyl)-2-hydroxyethyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea
CID 45827226
1-[2-(2-Fluorophenyl)-2-hydroxyethyl]-3-(2-pyrrolidin-1-yl-3-pyridinyl)urea
CID 45827227
1-[2-(2-Fluorophenyl)-2-hydroxyethyl]-3-pyridin-3-ylurea
CID 47172081
1-[2-(3,4-Difluorophenyl)-2-hydroxyethyl]-3-[6-(dimethylamino)-3-pyridinyl]urea
CID 51082007
1-[2-(4-Fluorophenyl)-2-hydroxyethyl]-1-methyl-3-pyridin-3-ylurea
CID 53601579
1-[1-(4-Fluorophenyl)-1-hydroxypropan-2-yl]-3-pyridin-3-ylurea
CID 60299175

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-hydroxy(phenyl)methyl]-4-pyridin-3-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(R)-hydroxy(phenyl)methyl]-4-pyridin-3-yl-1H-1,2,4-triazol-5-one (CID 95132015) is 3-[(R)-hydroxy(phenyl)methyl]-4-pyridin-3-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(R)-hydroxy(phenyl)methyl]-4-pyridin-3-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(R)-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-[(R)-hydroxy(phenyl)methyl]-4-pyridin-3-yl-1H-1,2,4-triazol-5-one?
The InChIKey is LSQMTUNEYHIBTI-GFCCVEGCSA-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-/m1/s1.
What are the key properties of 3-[(R)-hydroxy(phenyl)methyl]-4-pyridin-3-yl-1H-1,2,4-triazol-5-one?
3-[(R)-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-[(R)-hydroxy(phenyl)methyl]-4-pyridin-3-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95132015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).