2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone

C11H11N3OS — CID 780424

IUPAC2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
SMILESCn1cnnc1SCC(=O)c1ccccc1
InChIInChI=1S/C11H11N3OS/c1-14-8-12-13-11(14)16-7-10(15)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyMQPQQMUJJODTTJ-UHFFFAOYSA-N
MW233.30 g/mol
LogP1.79
Rot. Bonds4

About 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone

2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone (PubChem CID 780424) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
PubChem CID780424
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
SMILESCn1cnnc1SCC(=O)c1ccccc1
InChIInChI=1S/C11H11N3OS/c1-14-8-12-13-11(14)16-7-10(15)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyMQPQQMUJJODTTJ-UHFFFAOYSA-N
XLogP1.79
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 702328
2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone
CID 3000140
Stk071589
CID 569519
1-(4-ethylphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 648299
1-(4-tert-butylphenyl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone
CID 2241608
1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone
CID 715443
1-p-Tolyl-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 576797
1,2-diphenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2933535
1-(2,4-Dimethyl-phenyl)-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 583717
2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-1-p-tolyl-ethanone
CID 864274
1-(4-fluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
CID 579500
(E)-1-(4-chlorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one
CID 5716612

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone (CID 780424) is 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone is Cn1cnnc1SCC(=O)c1ccccc1.
What is the InChIKey of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
The InChIKey is MQPQQMUJJODTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-14-8-12-13-11(14)16-7-10(15)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone?
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone has a molecular weight of 233.30 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone is sourced from PubChem (CID 780424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).