2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone

C13H15N3OS — CID 61347883

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(=O)Cn2nc(C)nc2C)cc1
InChIInChI=1S/C13H15N3OS/c1-9-14-10(2)16(15-9)8-13(17)11-4-6-12(18-3)7-5-11/h4-7H,8H2,1-3H3
InChIKeyQYZKVGOONUHLKH-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.50
Rot. Bonds4

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone (PubChem CID 61347883) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone
PubChem CID61347883
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone
SMILESCSc1ccc(C(=O)Cn2nc(C)nc2C)cc1
InChIInChI=1S/C13H15N3OS/c1-9-14-10(2)16(15-9)8-13(17)11-4-6-12(18-3)7-5-11/h4-7H,8H2,1-3H3
InChIKeyQYZKVGOONUHLKH-UHFFFAOYSA-N
XLogP2.50
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone (CID 61347883) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone is CSc1ccc(C(=O)Cn2nc(C)nc2C)cc1.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone?
The InChIKey is QYZKVGOONUHLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-9-14-10(2)16(15-9)8-13(17)11-4-6-12(18-3)7-5-11/h4-7H,8H2,1-3H3.
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone has a molecular weight of 261.35 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-(4-methylsulfanylphenyl)ethanone is sourced from PubChem (CID 61347883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).