1-(3-chlorophenyl)-5-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]triazole-4-carboxamide

C21H22ClN5O — CID 55909706

IUPAC1-(3-chlorophenyl)-5-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NCC2CCN(c3ccccc3)C2)nnn1-c1cccc(Cl)c1
InChIInChI=1S/C21H22ClN5O/c1-15-20(24-25-27(15)19-9-5-6-17(22)12-19)21(28)23-13-16-10-11-26(14-16)18-7-3-2-4-8-18/h2-9,12,16H,10-11,13-14H2,1H3,(H,23,28)
InChIKeyBLKLALYOVMLRHN-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.49
Rot. Bonds5

About 1-(3-chlorophenyl)-5-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]triazole-4-carboxamide

1-(3-chlorophenyl)-5-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]triazole-4-carboxamide (PubChem CID 55909706) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-5-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]triazole-4-carboxamide
PubChem CID55909706
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name1-(3-chlorophenyl)-5-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]triazole-4-carboxamide
SMILESCc1c(C(=O)NCC2CCN(c3ccccc3)C2)nnn1-c1cccc(Cl)c1
InChIInChI=1S/C21H22ClN5O/c1-15-20(24-25-27(15)19-9-5-6-17(22)12-19)21(28)23-13-16-10-11-26(14-16)18-7-3-2-4-8-18/h2-9,12,16H,10-11,13-14H2,1H3,(H,23,28)
InChIKeyBLKLALYOVMLRHN-UHFFFAOYSA-N
XLogP3.49
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-methyl-1-phenyltriazole-4-carboxamide
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2-chloro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
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1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
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2,5-dimethyl-1-phenyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrrole-3-carboxamide
CID 55678741
3-chloro-6-(3,5-dimethylpyrazol-1-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]pyridine-2-carboxamide
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1-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyltriazole-4-carboxamide
CID 46858045
1-(3-chlorophenyl)-N-(3-ethoxypropyl)-5-methyltriazole-4-carboxamide
CID 46858042
1-phenyl-N-[(1-phenylpyrrolidin-3-yl)methyl]triazole-4-carboxamide
CID 43071245
4,5-dimethyl-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]thiophene-2-carboxamide
CID 38442776
3-fluoro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 42957565
5-bromo-3-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]furan-2-carboxamide
CID 47055377

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-5-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-5-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]triazole-4-carboxamide (CID 55909706) is 1-(3-chlorophenyl)-5-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-5-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-5-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]triazole-4-carboxamide is Cc1c(C(=O)NCC2CCN(c3ccccc3)C2)nnn1-c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-5-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]triazole-4-carboxamide?
The InChIKey is BLKLALYOVMLRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-15-20(24-25-27(15)19-9-5-6-17(22)12-19)21(28)23-13-16-10-11-26(14-16)18-7-3-2-4-8-18/h2-9,12,16H,10-11,13-14H2,1H3,(H,23,28).
What are the key properties of 1-(3-chlorophenyl)-5-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]triazole-4-carboxamide?
1-(3-chlorophenyl)-5-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]triazole-4-carboxamide has a molecular weight of 395.89 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-5-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 55909706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).