1-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C12H13N3O2S — CID 1435142

IUPAC1-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(-c2ccccc2O)n1C
InChIInChI=1S/C12H13N3O2S/c1-8(16)7-18-12-14-13-11(15(12)2)9-5-3-4-6-10(9)17/h3-6,17H,7H2,1-2H3
InChIKeyGPNOPGBWZITHSU-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.87
Rot. Bonds4

About 1-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 1435142) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 1-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
PubChem CID1435142
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name1-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(-c2ccccc2O)n1C
InChIInChI=1S/C12H13N3O2S/c1-8(16)7-18-12-14-13-11(15(12)2)9-5-3-4-6-10(9)17/h3-6,17H,7H2,1-2H3
InChIKeyGPNOPGBWZITHSU-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 1435142) is 1-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is CC(=O)CSc1nnc(-c2ccccc2O)n1C.
What is the InChIKey of 1-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
The InChIKey is GPNOPGBWZITHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8(16)7-18-12-14-13-11(15(12)2)9-5-3-4-6-10(9)17/h3-6,17H,7H2,1-2H3.
What are the key properties of 1-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?
1-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 263.32 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 1435142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).