1-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanone

C11H11N3O2S — CID 43788684

IUPAC1-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(O)c(CSc2ncn[nH]2)c1
InChIInChI=1S/C11H11N3O2S/c1-7(15)8-2-3-10(16)9(4-8)5-17-11-12-6-13-14-11/h2-4,6,16H,5H2,1H3,(H,12,13,14)
InChIKeyZNBWQEULHQRBJQ-UHFFFAOYSA-N
MW249.30 g/mol
LogP2.01
Rot. Bonds4

About 1-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanone

1-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanone (PubChem CID 43788684) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 1-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanone
PubChem CID43788684
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name1-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(O)c(CSc2ncn[nH]2)c1
InChIInChI=1S/C11H11N3O2S/c1-7(15)8-2-3-10(16)9(4-8)5-17-11-12-6-13-14-11/h2-4,6,16H,5H2,1H3,(H,12,13,14)
InChIKeyZNBWQEULHQRBJQ-UHFFFAOYSA-N
XLogP2.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)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-Hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2402620
1-[4-(difluoromethoxy)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2387951
1-(3,4-Dihydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)thio]ethanone
CID 3150898
3-(4H-[1,2,4]Triazol-3-ylsulfanylmethyl)-benzoic acid
CID 1082989
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
(3R)-2-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 76900647
1-(2,4-dihydroxyphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 586193
Cambridge id 6597499
CID 715445
2-[(5-amino-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
CID 1644308
1-(4-Hydroxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 162661531
1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 712816

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanone?
The IUPAC name of 1-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanone (CID 43788684) is 1-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanone is CC(=O)c1ccc(O)c(CSc2ncn[nH]2)c1.
What is the InChIKey of 1-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanone?
The InChIKey is ZNBWQEULHQRBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-7(15)8-2-3-10(16)9(4-8)5-17-11-12-6-13-14-11/h2-4,6,16H,5H2,1H3,(H,12,13,14).
What are the key properties of 1-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanone?
1-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanone has a molecular weight of 249.30 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]ethanone is sourced from PubChem (CID 43788684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).