1-benzyl-N-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide

C21H18ClN5O — CID 50819135

IUPAC1-benzyl-N-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1nnn(Cc2ccccc2)c1-n1cccc1
InChIInChI=1S/C21H18ClN5O/c22-18-10-6-9-17(13-18)14-23-20(28)19-21(26-11-4-5-12-26)27(25-24-19)15-16-7-2-1-3-8-16/h1-13H,14-15H2,(H,23,28)
InChIKeyVMLYDVYHSRIIIZ-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.70
Rot. Bonds6

About 1-benzyl-N-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide

1-benzyl-N-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide (PubChem CID 50819135) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is 1-benzyl-N-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
PubChem CID50819135
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC Name1-benzyl-N-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1nnn(Cc2ccccc2)c1-n1cccc1
InChIInChI=1S/C21H18ClN5O/c22-18-10-6-9-17(13-18)14-23-20(28)19-21(26-11-4-5-12-26)27(25-24-19)15-16-7-2-1-3-8-16/h1-13H,14-15H2,(H,23,28)
InChIKeyVMLYDVYHSRIIIZ-UHFFFAOYSA-N
XLogP3.70
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-N-[(3-bromophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 50819152
1-[(3-chlorophenyl)methyl]-N-[(2R)-2-phenylpropyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 95057320
1-[(4-chlorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101254
[1-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50819056
1-[(4-chlorophenyl)methyl]-N-[(2,4-difluorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101257
1-[(4-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 50819220
N-[(3,5-difluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101314
1-benzyl-N-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 9209843
1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101159
N-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101311
N-(2-methylphenyl)-1-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101181
1-(3-chloro-4-methylphenyl)-N-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858118

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide (CID 50819135) is 1-benzyl-N-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide is O=C(NCc1cccc(Cl)c1)c1nnn(Cc2ccccc2)c1-n1cccc1.
What is the InChIKey of 1-benzyl-N-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The InChIKey is VMLYDVYHSRIIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O/c22-18-10-6-9-17(13-18)14-23-20(28)19-21(26-11-4-5-12-26)27(25-24-19)15-16-7-2-1-3-8-16/h1-13H,14-15H2,(H,23,28).
What are the key properties of 1-benzyl-N-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
1-benzyl-N-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide has a molecular weight of 391.86 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide is sourced from PubChem (CID 50819135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).