1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one

C13H15N3OS — CID 828558

IUPAC1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one
SMILESCCCC(=O)n1nc(-c2ccccc2)nc1SC
InChIInChI=1S/C13H15N3OS/c1-3-7-11(17)16-13(18-2)14-12(15-16)10-8-5-4-6-9-10/h4-6,8-9H,3,7H2,1-2H3
InChIKeySHTPAJZHXKCXLP-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.11
Rot. Bonds4

About 1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one

1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one (PubChem CID 828558) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one
PubChem CID828558
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one
SMILESCCCC(=O)n1nc(-c2ccccc2)nc1SC
InChIInChI=1S/C13H15N3OS/c1-3-7-11(17)16-13(18-2)14-12(15-16)10-8-5-4-6-9-10/h4-6,8-9H,3,7H2,1-2H3
InChIKeySHTPAJZHXKCXLP-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-amino-3-phenyl-1,2,4-triazol-1-yl)butan-1-one
CID 828601
1-[3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone
CID 976349
3-(4-chlorophenyl)-N-methyl-5-methylsulfanyl-N-phenyl-1,2,4-triazole-1-carboxamide
CID 11210560
1-(3-amino-5-phenylpyrazol-1-yl)butan-1-one
CID 110868180
1-[3-(furan-2-yl)-5-methylsulfanyl-1,2,4-triazol-1-yl]-2-phenylethanone
CID 977151
1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]butan-1-one
CID 46269709
1-[5-[4-(2-acetyl-5-phenyl-1,2,4-triazol-3-yl)phenyl]-3-phenyl-1,2,4-triazol-1-yl]ethanone
CID 118927380
1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one
CID 22332243
1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-3-phenylpropan-1-one
CID 50751047
4-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)butanoic acid
CID 62734691
1-(2-phenylspiro[4a,5,6,7,8,8a-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline-9,1'-cyclohexane]-4-yl)butan-1-one
CID 74069259
1-(3,5-dianilinopyrazol-1-yl)butan-1-one
CID 121238385

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one (CID 828558) is 1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one is CCCC(=O)n1nc(-c2ccccc2)nc1SC.
What is the InChIKey of 1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is SHTPAJZHXKCXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-3-7-11(17)16-13(18-2)14-12(15-16)10-8-5-4-6-9-10/h4-6,8-9H,3,7H2,1-2H3.
What are the key properties of 1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one?
1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 261.35 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylsulfanyl-3-phenyl-1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 828558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).