2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-hydroxyphenyl)ethanone

C12H13N3O2S — CID 9373243

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-hydroxyphenyl)ethanone
SMILESCc1nnc(SCC(=O)c2ccc(O)cc2)n1C
InChIInChI=1S/C12H13N3O2S/c1-8-13-14-12(15(8)2)18-7-11(17)9-3-5-10(16)6-4-9/h3-6,16H,7H2,1-2H3
InChIKeyFGRDTWNRHRDCAK-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.80
Rot. Bonds4

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-hydroxyphenyl)ethanone

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-hydroxyphenyl)ethanone (PubChem CID 9373243) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-hydroxyphenyl)ethanone
PubChem CID9373243
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-hydroxyphenyl)ethanone
SMILESCc1nnc(SCC(=O)c2ccc(O)cc2)n1C
InChIInChI=1S/C12H13N3O2S/c1-8-13-14-12(15(8)2)18-7-11(17)9-3-5-10(16)6-4-9/h3-6,16H,7H2,1-2H3
InChIKeyFGRDTWNRHRDCAK-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-hydroxyphenyl)ethanone?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-hydroxyphenyl)ethanone (CID 9373243) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-hydroxyphenyl)ethanone is Cc1nnc(SCC(=O)c2ccc(O)cc2)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-hydroxyphenyl)ethanone?
The InChIKey is FGRDTWNRHRDCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-8-13-14-12(15(8)2)18-7-11(17)9-3-5-10(16)6-4-9/h3-6,16H,7H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-hydroxyphenyl)ethanone?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-hydroxyphenyl)ethanone has a molecular weight of 263.32 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-hydroxyphenyl)ethanone is sourced from PubChem (CID 9373243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).