1-(4-methylphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

C18H17N3OS — CID 92644495

IUPAC1-(4-methylphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2n[nH]c(-c3cccc(C)c3)n2)cc1
InChIInChI=1S/C18H17N3OS/c1-12-6-8-14(9-7-12)16(22)11-23-18-19-17(20-21-18)15-5-3-4-13(2)10-15/h3-10H,11H2,1-2H3,(H,19,20,21)
InChIKeyHQDKBMUIHAENMI-UHFFFAOYSA-N
MW323.42 g/mol
LogP4.06
Rot. Bonds5

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

1-(4-methylphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 92644495) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID92644495
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name1-(4-methylphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2n[nH]c(-c3cccc(C)c3)n2)cc1
InChIInChI=1S/C18H17N3OS/c1-12-6-8-14(9-7-12)16(22)11-23-18-19-17(20-21-18)15-5-3-4-13(2)10-15/h3-10H,11H2,1-2H3,(H,19,20,21)
InChIKeyHQDKBMUIHAENMI-UHFFFAOYSA-N
XLogP4.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7897833
1-(3-bromophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7818863
1-(2,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7818279
1-(2,4-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 772030
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39606527
2-[[5-(2-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone;hydrobromide
CID 163342807
2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 41133422
methyl 3-[[2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 92644572
5-(3-methylphenyl)-3-(2-methylpropylsulfanyl)-1H-1,2,4-triazole
CID 834033
1-(3,4-dimethoxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1117232
1-methyl-5-[2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3H-indol-2-one
CID 8554681
N-(3-methoxyphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3925681

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-methylphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 92644495) is 1-(4-methylphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1ccc(C(=O)CSc2n[nH]c(-c3cccc(C)c3)n2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is HQDKBMUIHAENMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-12-6-8-14(9-7-12)16(22)11-23-18-19-17(20-21-18)15-5-3-4-13(2)10-15/h3-10H,11H2,1-2H3,(H,19,20,21).
What are the key properties of 1-(4-methylphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-methylphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 323.42 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 92644495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).