1-[(4-bromophenyl)methyl]-1,2,4-triazole-3-carboxamide

C10H9BrN4O — CID 51109149

IUPAC1-[(4-bromophenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C10H9BrN4O/c11-8-3-1-7(2-4-8)5-15-6-13-10(14-15)9(12)16/h1-4,6H,5H2,(H2,12,16)
InChIKeyRMCCMXQJVZROAQ-UHFFFAOYSA-N
MW281.11 g/mol
LogP1.19
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-1,2,4-triazole-3-carboxamide

1-[(4-bromophenyl)methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 51109149) has the molecular formula C10H9BrN4O and a molecular weight of 281.11 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-1,2,4-triazole-3-carboxamide
PubChem CID51109149
Molecular FormulaC10H9BrN4O
Molecular Weight281.11 g/mol
Exact Mass280.00
IUPAC Name1-[(4-bromophenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn(Cc2ccc(Br)cc2)n1
InChIInChI=1S/C10H9BrN4O/c11-8-3-1-7(2-4-8)5-15-6-13-10(14-15)9(12)16/h1-4,6H,5H2,(H2,12,16)
InChIKeyRMCCMXQJVZROAQ-UHFFFAOYSA-N
XLogP1.19
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-1,2,4-triazole-3-carboxamide (CID 51109149) is 1-[(4-bromophenyl)methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-1,2,4-triazole-3-carboxamide is NC(=O)c1ncn(Cc2ccc(Br)cc2)n1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is RMCCMXQJVZROAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O/c11-8-3-1-7(2-4-8)5-15-6-13-10(14-15)9(12)16/h1-4,6H,5H2,(H2,12,16).
What are the key properties of 1-[(4-bromophenyl)methyl]-1,2,4-triazole-3-carboxamide?
1-[(4-bromophenyl)methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 281.11 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 51109149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).