1-(3,4-dimethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C25H23N3OS2 — CID 21012919

IUPAC1-(3,4-dimethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2nnc(CSc3ccccc3)n2-c2ccccc2)cc1C
InChIInChI=1S/C25H23N3OS2/c1-18-13-14-20(15-19(18)2)23(29)16-31-25-27-26-24(17-30-22-11-7-4-8-12-22)28(25)21-9-5-3-6-10-21/h3-15H,16-17H2,1-2H3
InChIKeyDMNKSOIDNAAEOY-UHFFFAOYSA-N
MW445.61 g/mol
LogP6.15
Rot. Bonds8

About 1-(3,4-dimethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(3,4-dimethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 21012919) has the molecular formula C25H23N3OS2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID21012919
Molecular FormulaC25H23N3OS2
Molecular Weight445.61 g/mol
Exact Mass445.13
IUPAC Name1-(3,4-dimethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2nnc(CSc3ccccc3)n2-c2ccccc2)cc1C
InChIInChI=1S/C25H23N3OS2/c1-18-13-14-20(15-19(18)2)23(29)16-31-25-27-26-24(17-30-22-11-7-4-8-12-22)28(25)21-9-5-3-6-10-21/h3-15H,16-17H2,1-2H3
InChIKeyDMNKSOIDNAAEOY-UHFFFAOYSA-N
XLogP6.15
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(3,4-dimethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-(3,4-dimethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21013926
1-(3,4-dimethylphenyl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24523890
1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 27249265
N-benzyl-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21012893
N-(3,5-dimethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013996
2-[(5-phenacylsulfanyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 15879978
1-(3,4-dimethylphenyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24524099
1-(azepan-1-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21013984
N-(5-chloro-2-methoxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013000
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 21013913
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013989
ethyl 4-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 21013889

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 21012919) is 1-(3,4-dimethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1ccc(C(=O)CSc2nnc(CSc3ccccc3)n2-c2ccccc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is DMNKSOIDNAAEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3OS2/c1-18-13-14-20(15-19(18)2)23(29)16-31-25-27-26-24(17-30-22-11-7-4-8-12-22)28(25)21-9-5-3-6-10-21/h3-15H,16-17H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3,4-dimethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 445.61 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 21012919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).