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

C24H28N4OS2 — CID 21013984

IUPAC1-(azepan-1-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(SCc2nnc(SCC(=O)N3CCCCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H28N4OS2/c1-19-11-13-21(14-12-19)30-17-22-25-26-24(28(22)20-9-5-4-6-10-20)31-18-23(29)27-15-7-2-3-8-16-27/h4-6,9-14H,2-3,7-8,15-18H2,1H3
InChIKeyKZGUFULPRSREAA-UHFFFAOYSA-N
MW452.65 g/mol
LogP5.36
Rot. Bonds7

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

1-(azepan-1-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 21013984) has the molecular formula C24H28N4OS2 and a molecular weight of 452.65 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID21013984
Molecular FormulaC24H28N4OS2
Molecular Weight452.65 g/mol
Exact Mass452.17
IUPAC Name1-(azepan-1-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(SCc2nnc(SCC(=O)N3CCCCCC3)n2-c2ccccc2)cc1
InChIInChI=1S/C24H28N4OS2/c1-19-11-13-21(14-12-19)30-17-22-25-26-24(28(22)20-9-5-4-6-10-20)31-18-23(29)27-15-7-2-3-8-16-27/h4-6,9-14H,2-3,7-8,15-18H2,1H3
InChIKeyKZGUFULPRSREAA-UHFFFAOYSA-N
XLogP5.36
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.65
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(azepan-1-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 3167551
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2995154
2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1021606
1-(azepan-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2706954
1-(azepan-1-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 34246908
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 23406962
1-(3,4-dimethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21013926
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 21013913
N-(3,5-dimethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013996
1-(azepan-1-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2595778
3-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole
CID 21013849
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 1156557

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 21013984) is 1-(azepan-1-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1ccc(SCc2nnc(SCC(=O)N3CCCCCC3)n2-c2ccccc2)cc1.
What is the InChIKey of 1-(azepan-1-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is KZGUFULPRSREAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS2/c1-19-11-13-21(14-12-19)30-17-22-25-26-24(28(22)20-9-5-4-6-10-20)31-18-23(29)27-15-7-2-3-8-16-27/h4-6,9-14H,2-3,7-8,15-18H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(azepan-1-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 452.65 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 21013984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).