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

C25H30N4O2S — CID 16509573

IUPAC1-(azepan-1-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccccc1-c1nnc(SCC(=O)N2CCCCCC2)n1CCc1ccccc1
InChIInChI=1S/C25H30N4O2S/c1-31-22-14-8-7-13-21(22)24-26-27-25(29(24)18-15-20-11-5-4-6-12-20)32-19-23(30)28-16-9-2-3-10-17-28/h4-8,11-14H,2-3,9-10,15-19H2,1H3
InChIKeyQRNCEOCMIXGYMK-UHFFFAOYSA-N
MW450.61 g/mol
LogP4.69
Rot. Bonds8

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

1-(azepan-1-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 16509573) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID16509573
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name1-(azepan-1-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccccc1-c1nnc(SCC(=O)N2CCCCCC2)n1CCc1ccccc1
InChIInChI=1S/C25H30N4O2S/c1-31-22-14-8-7-13-21(22)24-26-27-25(29(24)18-15-20-11-5-4-6-12-20)32-19-23(30)28-16-9-2-3-10-17-28/h4-8,11-14H,2-3,9-10,15-19H2,1H3
InChIKeyQRNCEOCMIXGYMK-UHFFFAOYSA-N
XLogP4.69
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 39921658
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16509577
2-[[5-(2-methylfuran-3-yl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 3213575
2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 29156008
5-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
CID 71898822
2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2482787
N-(ethylcarbamoyl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16509556
2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 16509562
2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 42964177
1-(4-benzylpiperidin-1-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112782379
N-(3-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29155995
1-(1,3-benzodioxol-5-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4813024

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 16509573) is 1-(azepan-1-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccccc1-c1nnc(SCC(=O)N2CCCCCC2)n1CCc1ccccc1.
What is the InChIKey of 1-(azepan-1-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is QRNCEOCMIXGYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-31-22-14-8-7-13-21(22)24-26-27-25(29(24)18-15-20-11-5-4-6-12-20)32-19-23(30)28-16-9-2-3-10-17-28/h4-8,11-14H,2-3,9-10,15-19H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(azepan-1-yl)-2-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 450.61 g/mol, XLogP of 4.69, 8 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-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 16509573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).