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

C21H18BrN5O — CID 50819152

IUPAC1-benzyl-N-[(3-bromophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
SMILESO=C(NCc1cccc(Br)c1)c1nnn(Cc2ccccc2)c1-n1cccc1
InChIInChI=1S/C21H18BrN5O/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)
InChIKeyKVYVCXBQJBSQGX-UHFFFAOYSA-N
MW436.31 g/mol
LogP3.81
Rot. Bonds6

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

1-benzyl-N-[(3-bromophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide (PubChem CID 50819152) has the molecular formula C21H18BrN5O and a molecular weight of 436.31 g/mol. Its IUPAC name is 1-benzyl-N-[(3-bromophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3-bromophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
PubChem CID50819152
Molecular FormulaC21H18BrN5O
Molecular Weight436.31 g/mol
Exact Mass435.07
IUPAC Name1-benzyl-N-[(3-bromophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
SMILESO=C(NCc1cccc(Br)c1)c1nnn(Cc2ccccc2)c1-n1cccc1
InChIInChI=1S/C21H18BrN5O/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)
InChIKeyKVYVCXBQJBSQGX-UHFFFAOYSA-N
XLogP3.81
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3-bromophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[(3-bromophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide (CID 50819152) is 1-benzyl-N-[(3-bromophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3-bromophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3-bromophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide is O=C(NCc1cccc(Br)c1)c1nnn(Cc2ccccc2)c1-n1cccc1.
What is the InChIKey of 1-benzyl-N-[(3-bromophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The InChIKey is KVYVCXBQJBSQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O/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-bromophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
1-benzyl-N-[(3-bromophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide has a molecular weight of 436.31 g/mol, XLogP of 3.81, 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-bromophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide is sourced from PubChem (CID 50819152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).