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

C23H29N7O — CID 45281076

IUPACN-(3,4-dimethylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CCCN3CCN(c4ccccn4)CC3)n2)cc1C
InChIInChI=1S/C23H29N7O/c1-18-7-8-20(16-19(18)2)26-23(31)22-25-17-30(27-22)11-5-10-28-12-14-29(15-13-28)21-6-3-4-9-24-21/h3-4,6-9,16-17H,5,10-15H2,1-2H3,(H,26,31)
InChIKeyWPLUPKQRERUMMO-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.75
Rot. Bonds7

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

N-(3,4-dimethylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide (PubChem CID 45281076) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide
PubChem CID45281076
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC NameN-(3,4-dimethylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ncn(CCCN3CCN(c4ccccn4)CC3)n2)cc1C
InChIInChI=1S/C23H29N7O/c1-18-7-8-20(16-19(18)2)26-23(31)22-25-17-30(27-22)11-5-10-28-12-14-29(15-13-28)21-6-3-4-9-24-21/h3-4,6-9,16-17H,5,10-15H2,1-2H3,(H,26,31)
InChIKeyWPLUPKQRERUMMO-UHFFFAOYSA-N
XLogP2.75
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide (CID 45281076) is N-(3,4-dimethylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide is Cc1ccc(NC(=O)c2ncn(CCCN3CCN(c4ccccn4)CC3)n2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is WPLUPKQRERUMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O/c1-18-7-8-20(16-19(18)2)26-23(31)22-25-17-30(27-22)11-5-10-28-12-14-29(15-13-28)21-6-3-4-9-24-21/h3-4,6-9,16-17H,5,10-15H2,1-2H3,(H,26,31).
What are the key properties of N-(3,4-dimethylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide?
N-(3,4-dimethylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 45281076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).