2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

C26H25N5OS — CID 1332934

IUPAC2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H25N5OS/c32-24(30-18-16-29(17-19-30)22-12-6-2-7-13-22)20-33-26-28-27-25(21-10-4-1-5-11-21)31(26)23-14-8-3-9-15-23/h1-15H,16-20H2
InChIKeyCOOQBZKBYQFUCJ-UHFFFAOYSA-N
MW455.59 g/mol
LogP4.38
Rot. Bonds6

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

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 1332934) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID1332934
Molecular FormulaC26H25N5OS
Molecular Weight455.59 g/mol
Exact Mass455.18
IUPAC Name2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H25N5OS/c32-24(30-18-16-29(17-19-30)22-12-6-2-7-13-22)20-33-26-28-27-25(21-10-4-1-5-11-21)31(26)23-14-8-3-9-15-23/h1-15H,16-20H2
InChIKeyCOOQBZKBYQFUCJ-UHFFFAOYSA-N
XLogP4.38
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone
CID 124598443
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 23745809
1-(azepan-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2706954
1-(4-benzoylpiperazin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1038968
2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2940953
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 1060982
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2995154
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 25239265
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 7160812
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 2357611
1-(4-benzylpiperidin-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42741766
1-(azepan-1-yl)-2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1290939

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 1332934) is 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is COOQBZKBYQFUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5OS/c32-24(30-18-16-29(17-19-30)22-12-6-2-7-13-22)20-33-26-28-27-25(21-10-4-1-5-11-21)31(26)23-14-8-3-9-15-23/h1-15H,16-20H2.
What are the key properties of 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 455.59 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 1332934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).