N-(3,4-dimethylphenyl)-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide

C22H28N8O — CID 45281096

IUPACN-(3,4-dimethylphenyl)-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CCCN3CCN(c4ncccn4)CC3)n2)cc1C
InChIInChI=1S/C22H28N8O/c1-17-5-6-19(15-18(17)2)26-21(31)20-25-16-30(27-20)10-4-9-28-11-13-29(14-12-28)22-23-7-3-8-24-22/h3,5-8,15-16H,4,9-14H2,1-2H3,(H,26,31)
InChIKeyAMUPERDRTXQQQD-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.15
Rot. Bonds7

About N-(3,4-dimethylphenyl)-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide

N-(3,4-dimethylphenyl)-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide (PubChem CID 45281096) has the molecular formula C22H28N8O and a molecular weight of 420.52 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide
PubChem CID45281096
Molecular FormulaC22H28N8O
Molecular Weight420.52 g/mol
Exact Mass420.24
IUPAC NameN-(3,4-dimethylphenyl)-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CCCN3CCN(c4ncccn4)CC3)n2)cc1C
InChIInChI=1S/C22H28N8O/c1-17-5-6-19(15-18(17)2)26-21(31)20-25-16-30(27-20)10-4-9-28-11-13-29(14-12-28)22-23-7-3-8-24-22/h3,5-8,15-16H,4,9-14H2,1-2H3,(H,26,31)
InChIKeyAMUPERDRTXQQQD-UHFFFAOYSA-N
XLogP2.15
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(3,4-dimethylphenyl)-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide 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

1-[3-(cyclohexylmethylamino)propyl]-N-(3,4-dimethylphenyl)-1,2,4-triazole-3-carboxamide
CID 46903467
N-(3,4-dimethylphenyl)-1-[3-(3-phenylpropylamino)propyl]-1,2,4-triazole-3-carboxamide
CID 45281080
N-(3,4-dimethylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8542754
2-(4-acetamidophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 31413720
2-(3,4-dimethylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004883
N-(3-acetamidophenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109030558
N-(3,4-dimethylphenyl)-2-(4-phenylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109309479
N-(3,4-dimethylphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 20959344
N-tert-butyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoylamino]benzamide
CID 55819289
3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 119901319
4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39539439
1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
CID 51118566

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide (CID 45281096) is N-(3,4-dimethylphenyl)-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide is Cc1ccc(NC(=O)c2ncn(CCCN3CCN(c4ncccn4)CC3)n2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is AMUPERDRTXQQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O/c1-17-5-6-19(15-18(17)2)26-21(31)20-25-16-30(27-20)10-4-9-28-11-13-29(14-12-28)22-23-7-3-8-24-22/h3,5-8,15-16H,4,9-14H2,1-2H3,(H,26,31).
What are the key properties of N-(3,4-dimethylphenyl)-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide?
N-(3,4-dimethylphenyl)-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 420.52 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 45281096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).