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

C26H32N4OS — CID 126216728

IUPAC1-(azepan-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)N2CCCCCC2)cc1C
InChIInChI=1S/C26H32N4OS/c1-20-12-14-23(18-21(20)2)30-24(15-13-22-10-6-5-7-11-22)27-28-26(30)32-19-25(31)29-16-8-3-4-9-17-29/h5-7,10-12,14,18H,3-4,8-9,13,15-17,19H2,1-2H3
InChIKeyKPXYVXLEAQOLLA-UHFFFAOYSA-N
MW448.64 g/mol
LogP5.16
Rot. Bonds7

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

1-(azepan-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 126216728) has the molecular formula C26H32N4OS and a molecular weight of 448.64 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID126216728
Molecular FormulaC26H32N4OS
Molecular Weight448.64 g/mol
Exact Mass448.23
IUPAC Name1-(azepan-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)N2CCCCCC2)cc1C
InChIInChI=1S/C26H32N4OS/c1-20-12-14-23(18-21(20)2)30-24(15-13-22-10-6-5-7-11-22)27-28-26(30)32-19-25(31)29-16-8-3-4-9-17-29/h5-7,10-12,14,18H,3-4,8-9,13,15-17,19H2,1-2H3
InChIKeyKPXYVXLEAQOLLA-UHFFFAOYSA-N
XLogP5.16
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1021606
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 3167551
1-(azepan-1-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 34246908
1-(azepan-1-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21013984
1-(azepan-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2706954
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 23406962
2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 132789405
1-(azepan-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40550191
1-(azepan-1-yl)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764585
2-[[4-methyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 838604
3-benzyl-4-(3,4-dimethylphenyl)-5-ethylsulfanyl-1,2,4-triazole
CID 126094737
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2995154

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 126216728) is 1-(azepan-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1ccc(-n2c(CCc3ccccc3)nnc2SCC(=O)N2CCCCCC2)cc1C.
What is the InChIKey of 1-(azepan-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is KPXYVXLEAQOLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4OS/c1-20-12-14-23(18-21(20)2)30-24(15-13-22-10-6-5-7-11-22)27-28-26(30)32-19-25(31)29-16-8-3-4-9-17-29/h5-7,10-12,14,18H,3-4,8-9,13,15-17,19H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(azepan-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 448.64 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[[4-(3,4-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 126216728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).