N-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide

C22H24ClN5O — CID 171144124

IUPACN-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1cn(CC2CCCN2Cc2cccc(Cl)c2)nn1
InChIInChI=1S/C22H24ClN5O/c23-19-9-4-8-18(12-19)14-27-11-5-10-20(27)15-28-16-21(25-26-28)22(29)24-13-17-6-2-1-3-7-17/h1-4,6-9,12,16,20H,5,10-11,13-15H2,(H,24,29)
InChIKeyMMTICOUJIVVHDE-UHFFFAOYSA-N
MW409.92 g/mol
LogP3.53
Rot. Bonds7

About N-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide

N-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide (PubChem CID 171144124) has the molecular formula C22H24ClN5O and a molecular weight of 409.92 g/mol. Its IUPAC name is N-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
PubChem CID171144124
Molecular FormulaC22H24ClN5O
Molecular Weight409.92 g/mol
Exact Mass409.17
IUPAC NameN-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1cn(CC2CCCN2Cc2cccc(Cl)c2)nn1
InChIInChI=1S/C22H24ClN5O/c23-19-9-4-8-18(12-19)14-27-11-5-10-20(27)15-28-16-21(25-26-28)22(29)24-13-17-6-2-1-3-7-17/h1-4,6-9,12,16,20H,5,10-11,13-15H2,(H,24,29)
InChIKeyMMTICOUJIVVHDE-UHFFFAOYSA-N
XLogP3.53
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-1-[[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144048
1-[[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]-N-cyclopentyltriazole-4-carboxamide
CID 171144200
N-benzyl-1-[[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144126
N-benzyl-1-[[1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144050
N-benzyl-1-[[1-(2-ethoxybenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171141330
N-benzyl-1-[[1-[2-(4-ethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144142
N-benzyl-1-[[1-(1-ethyl-3-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171141327
1-[[1-(1H-indol-3-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 171141392
1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66290374
2-chloro-4-[[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
CID 136583262
[1-[(3-chlorophenyl)methyl]triazol-4-yl]-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 26406283
2-[1-[(3-chlorophenyl)methyl]piperidin-2-yl]acetamide
CID 69347873

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The IUPAC name of N-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide (CID 171144124) is N-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide is O=C(NCc1ccccc1)c1cn(CC2CCCN2Cc2cccc(Cl)c2)nn1.
What is the InChIKey of N-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The InChIKey is MMTICOUJIVVHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O/c23-19-9-4-8-18(12-19)14-27-11-5-10-20(27)15-28-16-21(25-26-28)22(29)24-13-17-6-2-1-3-7-17/h1-4,6-9,12,16,20H,5,10-11,13-15H2,(H,24,29).
What are the key properties of N-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
N-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide has a molecular weight of 409.92 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 171144124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).