1-[(2-chlorophenyl)methyl]-N-(1-phenylethyl)-5-pyrrol-1-yltriazole-4-carboxamide

C22H20ClN5O — CID 53101234

IUPAC1-[(2-chlorophenyl)methyl]-N-(1-phenylethyl)-5-pyrrol-1-yltriazole-4-carboxamide
SMILESCC(NC(=O)c1nnn(Cc2ccccc2Cl)c1-n1cccc1)c1ccccc1
InChIInChI=1S/C22H20ClN5O/c1-16(17-9-3-2-4-10-17)24-21(29)20-22(27-13-7-8-14-27)28(26-25-20)15-18-11-5-6-12-19(18)23/h2-14,16H,15H2,1H3,(H,24,29)
InChIKeyOFZAIGSIFLUNSW-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.26
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-N-(1-phenylethyl)-5-pyrrol-1-yltriazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-N-(1-phenylethyl)-5-pyrrol-1-yltriazole-4-carboxamide (PubChem CID 53101234) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-(1-phenylethyl)-5-pyrrol-1-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-(1-phenylethyl)-5-pyrrol-1-yltriazole-4-carboxamide
PubChem CID53101234
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC Name1-[(2-chlorophenyl)methyl]-N-(1-phenylethyl)-5-pyrrol-1-yltriazole-4-carboxamide
SMILESCC(NC(=O)c1nnn(Cc2ccccc2Cl)c1-n1cccc1)c1ccccc1
InChIInChI=1S/C22H20ClN5O/c1-16(17-9-3-2-4-10-17)24-21(29)20-22(27-13-7-8-14-27)28(26-25-20)15-18-11-5-6-12-19(18)23/h2-14,16H,15H2,1H3,(H,24,29)
InChIKeyOFZAIGSIFLUNSW-UHFFFAOYSA-N
XLogP4.26
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101323
1-[(2-chlorophenyl)methyl]-5-methoxy-N-propan-2-yltriazole-4-carboxamide
CID 91938638
4-[(2-chlorophenyl)methyl]-3,5-dioxo-2-phenyl-N-[(1S)-1-phenylethyl]-1,2,4-triazine-6-carboxamide
CID 93159114
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 22194707
1-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxylic acid;hydrochloride
CID 70416921
3-chloro-N-(1-phenylethyl)pyrazolo[1,5-a]pyridine-2-carboxamide
CID 75768800
1-[(2-chlorophenyl)methyl]-5-methoxytriazole-4-carboxylic acid;hydrochloride
CID 70416302
4-amino-3-N-[(2-chlorophenyl)methyl]-5-N-[(1S)-1-phenylethyl]-1,2-thiazole-3,5-dicarboxamide
CID 95182977
4-amino-3-N-[(2-chlorophenyl)methyl]-5-N-(1-phenylethyl)-1,2-thiazole-3,5-dicarboxamide
CID 53331402
5-amino-1-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]triazole-4-carboxamide
CID 40899499
3-[(2-chlorophenyl)methylamino]-N-(1-phenylethyl)propanamide
CID 109020077
N-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101311

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(1-phenylethyl)-5-pyrrol-1-yltriazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(1-phenylethyl)-5-pyrrol-1-yltriazole-4-carboxamide (CID 53101234) is 1-[(2-chlorophenyl)methyl]-N-(1-phenylethyl)-5-pyrrol-1-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-(1-phenylethyl)-5-pyrrol-1-yltriazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-(1-phenylethyl)-5-pyrrol-1-yltriazole-4-carboxamide is CC(NC(=O)c1nnn(Cc2ccccc2Cl)c1-n1cccc1)c1ccccc1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-(1-phenylethyl)-5-pyrrol-1-yltriazole-4-carboxamide?
The InChIKey is OFZAIGSIFLUNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O/c1-16(17-9-3-2-4-10-17)24-21(29)20-22(27-13-7-8-14-27)28(26-25-20)15-18-11-5-6-12-19(18)23/h2-14,16H,15H2,1H3,(H,24,29).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-(1-phenylethyl)-5-pyrrol-1-yltriazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-N-(1-phenylethyl)-5-pyrrol-1-yltriazole-4-carboxamide has a molecular weight of 405.89 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-(1-phenylethyl)-5-pyrrol-1-yltriazole-4-carboxamide is sourced from PubChem (CID 53101234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).