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

C20H17ClN6O — CID 53199119

IUPAC1-[(2-chlorophenyl)methyl]-N-(pyridin-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide
SMILESO=C(NCc1ccccn1)c1nnn(Cc2ccccc2Cl)c1-n1cccc1
InChIInChI=1S/C20H17ClN6O/c21-17-9-2-1-7-15(17)14-27-20(26-11-5-6-12-26)18(24-25-27)19(28)23-13-16-8-3-4-10-22-16/h1-12H,13-14H2,(H,23,28)
InChIKeyFPUJWSBOEDKMTR-UHFFFAOYSA-N
MW392.85 g/mol
LogP3.10
Rot. Bonds6

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

1-[(2-chlorophenyl)methyl]-N-(pyridin-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide (PubChem CID 53199119) has the molecular formula C20H17ClN6O and a molecular weight of 392.85 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-(pyridin-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-(pyridin-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide
PubChem CID53199119
Molecular FormulaC20H17ClN6O
Molecular Weight392.85 g/mol
Exact Mass392.12
IUPAC Name1-[(2-chlorophenyl)methyl]-N-(pyridin-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide
SMILESO=C(NCc1ccccn1)c1nnn(Cc2ccccc2Cl)c1-n1cccc1
InChIInChI=1S/C20H17ClN6O/c21-17-9-2-1-7-15(17)14-27-20(26-11-5-6-12-26)18(24-25-27)19(28)23-13-16-8-3-4-10-22-16/h1-12H,13-14H2,(H,23,28)
InChIKeyFPUJWSBOEDKMTR-UHFFFAOYSA-N
XLogP3.10
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-chlorophenyl)methyl]-N-(1-phenylethyl)-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101234
N-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101311
5-amino-1-benzyl-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 7385903
N-(pyridin-2-ylmethyl)-2-pyrrol-1-ylbenzamide
CID 39047420
1-[(4-chlorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101254
2,3-dichloro-N-(pyridin-2-ylmethyl)benzamide
CID 1247422
N-[(2-chlorophenyl)methyl]imidazo[1,5-a]pyridine-1-carboxamide
CID 70943815
2-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049320
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-chloro-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 10311263
5-amino-1-[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 2815312
4-[(2-chlorophenyl)methyl]-5-oxo-N-(pyridin-2-ylmethyl)imidazo[1,2-a]quinazoline-2-carboxamide
CID 166064088
4-(pyrazol-1-ylmethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 18136251

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(pyridin-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(pyridin-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide (CID 53199119) is 1-[(2-chlorophenyl)methyl]-N-(pyridin-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-(pyridin-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-(pyridin-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide is O=C(NCc1ccccn1)c1nnn(Cc2ccccc2Cl)c1-n1cccc1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-(pyridin-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide?
The InChIKey is FPUJWSBOEDKMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O/c21-17-9-2-1-7-15(17)14-27-20(26-11-5-6-12-26)18(24-25-27)19(28)23-13-16-8-3-4-10-22-16/h1-12H,13-14H2,(H,23,28).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-(pyridin-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-N-(pyridin-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide has a molecular weight of 392.85 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-(pyridin-2-ylmethyl)-5-pyrrol-1-yltriazole-4-carboxamide is sourced from PubChem (CID 53199119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).