[4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone

C25H25N5OS — CID 42055114

IUPAC[4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone
SMILESCc1cccc(N2CCN(C(=O)c3nc(-c4cccs4)n(-c4ccccc4)n3)CC2)c1C
InChIInChI=1S/C25H25N5OS/c1-18-8-6-11-21(19(18)2)28-13-15-29(16-14-28)25(31)23-26-24(22-12-7-17-32-22)30(27-23)20-9-4-3-5-10-20/h3-12,17H,13-16H2,1-2H3
InChIKeyFFDNGPAGESHSNZ-UHFFFAOYSA-N
MW443.58 g/mol
LogP4.58
Rot. Bonds4

About [4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone

[4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone (PubChem CID 42055114) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone
PubChem CID42055114
Molecular FormulaC25H25N5OS
Molecular Weight443.58 g/mol
Exact Mass443.18
IUPAC Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone
SMILESCc1cccc(N2CCN(C(=O)c3nc(-c4cccs4)n(-c4ccccc4)n3)CC2)c1C
InChIInChI=1S/C25H25N5OS/c1-18-8-6-11-21(19(18)2)28-13-15-29(16-14-28)25(31)23-26-24(22-12-7-17-32-22)30(27-23)20-9-4-3-5-10-20/h3-12,17H,13-16H2,1-2H3
InChIKeyFFDNGPAGESHSNZ-UHFFFAOYSA-N
XLogP4.58
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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
methyl 4-phenyl-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate
CID 55514001
(3S)-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylic acid
CID 119174031
N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 52815815
[(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
4-[[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 30701244
4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 51476599
4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)morpholine-2-carboxamide
CID 49418267
methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 13411643
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 51174933
N-methoxy-N-methyl-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46577778

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone (CID 42055114) is [4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for [4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for [4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone is Cc1cccc(N2CCN(C(=O)c3nc(-c4cccs4)n(-c4ccccc4)n3)CC2)c1C.
What is the InChIKey of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone?
The InChIKey is FFDNGPAGESHSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-18-8-6-11-21(19(18)2)28-13-15-29(16-14-28)25(31)23-26-24(22-12-7-17-32-22)30(27-23)20-9-4-3-5-10-20/h3-12,17H,13-16H2,1-2H3.
What are the key properties of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone?
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone has a molecular weight of 443.58 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 42055114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).