4-[[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl]benzonitrile

C25H22N6OS — CID 30701244

IUPAC4-[[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(C(=O)c3nc(-c4cccs4)n(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C25H22N6OS/c26-17-19-8-10-20(11-9-19)18-29-12-14-30(15-13-29)25(32)23-27-24(22-7-4-16-33-22)31(28-23)21-5-2-1-3-6-21/h1-11,16H,12-15,18H2
InChIKeyYPNOTFRPZPLRPH-UHFFFAOYSA-N
MW454.56 g/mol
LogP3.83
Rot. Bonds5

About 4-[[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl]benzonitrile

4-[[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 30701244) has the molecular formula C25H22N6OS and a molecular weight of 454.56 g/mol. Its IUPAC name is 4-[[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
PubChem CID30701244
Molecular FormulaC25H22N6OS
Molecular Weight454.56 g/mol
Exact Mass454.16
IUPAC Name4-[[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(C(=O)c3nc(-c4cccs4)n(-c4ccccc4)n3)CC2)cc1
InChIInChI=1S/C25H22N6OS/c26-17-19-8-10-20(11-9-19)18-29-12-14-30(15-13-29)25(32)23-27-24(22-7-4-16-33-22)31(28-23)21-5-2-1-3-6-21/h1-11,16H,12-15,18H2
InChIKeyYPNOTFRPZPLRPH-UHFFFAOYSA-N
XLogP3.83
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

4-[[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]methyl]benzamide
CID 112826583
(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 17495791
2-[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]propanamide
CID 86953681
(4-benzylpiperazin-1-yl)-(5-methyl-1-phenyl-1,2,4-triazol-3-yl)methanone
CID 42880815
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone
CID 42055114
methyl 4-phenyl-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate
CID 55514001
2-[4-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 38102543
2-[4-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543751
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone
CID 120656744
(3S)-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylic acid
CID 119174031
4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)morpholine-2-carboxamide
CID 49418267
N,N-bis(2-cyanoethyl)-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 47786385

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl]benzonitrile (CID 30701244) is 4-[[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN(C(=O)c3nc(-c4cccs4)n(-c4ccccc4)n3)CC2)cc1.
What is the InChIKey of 4-[[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is YPNOTFRPZPLRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6OS/c26-17-19-8-10-20(11-9-19)18-29-12-14-30(15-13-29)25(32)23-27-24(22-7-4-16-33-22)31(28-23)21-5-2-1-3-6-21/h1-11,16H,12-15,18H2.
What are the key properties of 4-[[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl]benzonitrile?
4-[[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 454.56 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 30701244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).