5-benzyl-1-(4-methylphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,2,4-triazole-3-carboxamide

C24H29N5O — CID 42692873

IUPAC5-benzyl-1-(4-methylphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NCCC3CCCN3C)nc2Cc2ccccc2)cc1
InChIInChI=1S/C24H29N5O/c1-18-10-12-21(13-11-18)29-22(17-19-7-4-3-5-8-19)26-23(27-29)24(30)25-15-14-20-9-6-16-28(20)2/h3-5,7-8,10-13,20H,6,9,14-17H2,1-2H3,(H,25,30)
InChIKeyFKNHMMCUZISHIH-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.38
Rot. Bonds7

About 5-benzyl-1-(4-methylphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,2,4-triazole-3-carboxamide

5-benzyl-1-(4-methylphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,2,4-triazole-3-carboxamide (PubChem CID 42692873) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is 5-benzyl-1-(4-methylphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-1-(4-methylphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,2,4-triazole-3-carboxamide
PubChem CID42692873
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name5-benzyl-1-(4-methylphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,2,4-triazole-3-carboxamide
SMILESCc1ccc(-n2nc(C(=O)NCCC3CCCN3C)nc2Cc2ccccc2)cc1
InChIInChI=1S/C24H29N5O/c1-18-10-12-21(13-11-18)29-22(17-19-7-4-3-5-8-19)26-23(27-29)24(30)25-15-14-20-9-6-16-28(20)2/h3-5,7-8,10-13,20H,6,9,14-17H2,1-2H3,(H,25,30)
InChIKeyFKNHMMCUZISHIH-UHFFFAOYSA-N
XLogP3.38
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-benzyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 42692846
5-benzyl-1-(4-methylphenyl)-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide
CID 42692876
5-benzyl-N-(1-methylpiperidin-4-yl)-1-phenyl-1,2,4-triazole-3-carboxamide
CID 42692844
5-benzyl-1-(4-methylphenyl)-N-(pyridin-2-ylmethyl)-1,2,4-triazole-3-carboxamide
CID 42880955
5-benzyl-1-phenyl-N-(3-phenylpropyl)-1,2,4-triazole-3-carboxamide
CID 42692840
N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 70840667
N-[(1-ethylpyrrolidin-2-yl)methyl]-1-phenyl-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide
CID 42693104
2-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 70845742
N-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 57383897
N-(2-morpholin-4-ylethyl)-1-phenyl-5-(2-phenylethyl)-1,2,4-triazole-3-carboxamide
CID 42881023
(5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 42692847
(5-benzyl-1-phenyl-1,2,4-triazol-3-yl)-(4-benzylpiperidin-1-yl)methanone
CID 42692813

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-(4-methylphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-1-(4-methylphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,2,4-triazole-3-carboxamide (CID 42692873) is 5-benzyl-1-(4-methylphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-1-(4-methylphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-1-(4-methylphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,2,4-triazole-3-carboxamide is Cc1ccc(-n2nc(C(=O)NCCC3CCCN3C)nc2Cc2ccccc2)cc1.
What is the InChIKey of 5-benzyl-1-(4-methylphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is FKNHMMCUZISHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c1-18-10-12-21(13-11-18)29-22(17-19-7-4-3-5-8-19)26-23(27-29)24(30)25-15-14-20-9-6-16-28(20)2/h3-5,7-8,10-13,20H,6,9,14-17H2,1-2H3,(H,25,30).
What are the key properties of 5-benzyl-1-(4-methylphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,2,4-triazole-3-carboxamide?
5-benzyl-1-(4-methylphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 403.53 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-(4-methylphenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 42692873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).