1-[4-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone

C12H13N3O2S — CID 2402620

IUPAC1-[4-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
SMILESCC(=O)c1ccc(O)c(CSc2nncn2C)c1
InChIInChI=1S/C12H13N3O2S/c1-8(16)9-3-4-11(17)10(5-9)6-18-12-14-13-7-15(12)2/h3-5,7,17H,6H2,1-2H3
InChIKeyUROPAQUXBBRWSS-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.02
Rot. Bonds4

About 1-[4-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone

1-[4-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone (PubChem CID 2402620) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-[4-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
PubChem CID2402620
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name1-[4-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
SMILESCC(=O)c1ccc(O)c(CSc2nncn2C)c1
InChIInChI=1S/C12H13N3O2S/c1-8(16)9-3-4-11(17)10(5-9)6-18-12-14-13-7-15(12)2/h3-5,7,17H,6H2,1-2H3
InChIKeyUROPAQUXBBRWSS-UHFFFAOYSA-N
XLogP2.02
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-Methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 585545
1-[4-(Difluoromethoxy)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2343341
1-(3,4-Dihydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)thio]ethanone
CID 3150898
1-(4-methoxy-3-methylphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 735700
1-(4-methoxy-3-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}phenyl)ethan-1-one
CID 2402666
(R)-2-hydroxy-3-(4-methyl-4H-1,2,4-triazol-3-ylthio)-3,4-dihydro-2H-benzo[e][1,2]oxaborinine-8-carboxylic acid
CID 86725185
1-(2,4-dihydroxyphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 586193
1-(4-Hydroxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 162661531
1-(3-Fluoro-4-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7561639
1-(4-Hydroxyphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 8937873
1-(5-Fluoro-2-hydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 43654786
1-[5-Fluoro-2-hydroxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]ethanone
CID 43794002

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
The IUPAC name of 1-[4-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone (CID 2402620) is 1-[4-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone is CC(=O)c1ccc(O)c(CSc2nncn2C)c1.
What is the InChIKey of 1-[4-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
The InChIKey is UROPAQUXBBRWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8(16)9-3-4-11(17)10(5-9)6-18-12-14-13-7-15(12)2/h3-5,7,17H,6H2,1-2H3.
What are the key properties of 1-[4-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone?
1-[4-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone has a molecular weight of 263.32 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone is sourced from PubChem (CID 2402620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).