1-(2,4-dihydroxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C16H13N3O3S — CID 2877377

IUPAC1-(2,4-dihydroxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccccc2)n1)c1ccc(O)cc1O
InChIInChI=1S/C16H13N3O3S/c20-11-6-7-12(13(21)8-11)14(22)9-23-16-17-15(18-19-16)10-4-2-1-3-5-10/h1-8,20-21H,9H2,(H,17,18,19)
InChIKeyQKYBIHYRNILZDG-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.86
Rot. Bonds5

About 1-(2,4-dihydroxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(2,4-dihydroxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2877377) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 1-(2,4-dihydroxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,4-dihydroxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2877377
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name1-(2,4-dihydroxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(-c2ccccc2)n1)c1ccc(O)cc1O
InChIInChI=1S/C16H13N3O3S/c20-11-6-7-12(13(21)8-11)14(22)9-23-16-17-15(18-19-16)10-4-2-1-3-5-10/h1-8,20-21H,9H2,(H,17,18,19)
InChIKeyQKYBIHYRNILZDG-UHFFFAOYSA-N
XLogP2.86
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,4-Dihydroxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2416119
1-(2,4-Dihydroxyphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2502215
1-(3,4-Dihydroxy-phenyl)-2-(5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 654283
1-(2,4-dihydroxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 715329
4-[[5-[2-(2,4-Dihydroxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methylphthalazin-1-one
CID 155564958
1-(2,4-dihydroxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 715315
3-[3-(carboxymethylsulfanyl)-1H-1,2,4-triazol-5-yl]-4-hydroxybenzoic acid
CID 136271314
2-[[4-Amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4-dihydroxyphenyl)ethanone
CID 2428303
1-(4-methoxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4324575
1-(2,4-Dihydroxyphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2639764
2-[[4-Amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2,4-bis(difluoromethoxy)phenyl]ethanone
CID 4841819
1-(2,4-dimethoxyphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7398595

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,4-dihydroxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2877377) is 1-(2,4-dihydroxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,4-dihydroxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,4-dihydroxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1n[nH]c(-c2ccccc2)n1)c1ccc(O)cc1O.
What is the InChIKey of 1-(2,4-dihydroxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is QKYBIHYRNILZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c20-11-6-7-12(13(21)8-11)14(22)9-23-16-17-15(18-19-16)10-4-2-1-3-5-10/h1-8,20-21H,9H2,(H,17,18,19).
What are the key properties of 1-(2,4-dihydroxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2,4-dihydroxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 327.37 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2877377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).