5-(3-bromo-4-methylphenyl)-2H-triazole-4-carboxamide

C10H9BrN4O — CID 169402148

IUPAC5-(3-bromo-4-methylphenyl)-2H-triazole-4-carboxamide
SMILESCc1ccc(-c2n[nH]nc2C(N)=O)cc1Br
InChIInChI=1S/C10H9BrN4O/c1-5-2-3-6(4-7(5)11)8-9(10(12)16)14-15-13-8/h2-4H,1H3,(H2,12,16)(H,13,14,15)
InChIKeyJQBHCXFGWLBCND-UHFFFAOYSA-N
MW281.11 g/mol
LogP1.64
Rot. Bonds2

About 5-(3-bromo-4-methylphenyl)-2H-triazole-4-carboxamide

5-(3-bromo-4-methylphenyl)-2H-triazole-4-carboxamide (PubChem CID 169402148) has the molecular formula C10H9BrN4O and a molecular weight of 281.11 g/mol. Its IUPAC name is 5-(3-bromo-4-methylphenyl)-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-(3-bromo-4-methylphenyl)-2H-triazole-4-carboxamide
PubChem CID169402148
Molecular FormulaC10H9BrN4O
Molecular Weight281.11 g/mol
Exact Mass280.00
IUPAC Name5-(3-bromo-4-methylphenyl)-2H-triazole-4-carboxamide
SMILESCc1ccc(-c2n[nH]nc2C(N)=O)cc1Br
InChIInChI=1S/C10H9BrN4O/c1-5-2-3-6(4-7(5)11)8-9(10(12)16)14-15-13-8/h2-4H,1H3,(H2,12,16)(H,13,14,15)
InChIKeyJQBHCXFGWLBCND-UHFFFAOYSA-N
XLogP1.64
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.11
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxybenzoate
CID 169402123
5-[4-(methylcarbamoyl)phenyl]-2H-triazole-4-carboxamide
CID 169403054
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole-4-carboxamide
CID 169402124
5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2H-triazole-4-carboxamide
CID 169404665
methyl 5-(5-carbamoyl-2H-triazol-4-yl)-2-hydroxybenzoate
CID 169402146
5-(3-ethoxy-4-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402032
5-[3-(aminomethyl)-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169404272
5-(3,5-dihydroxyphenyl)-2H-triazole-4-carboxamide
CID 169402317
methyl 5-(3,4-dimethylphenyl)-2H-triazole-4-carboxylate
CID 121003420
5-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide
CID 169404022
5-[3-[(dimethylamino)methyl]phenyl]-2H-triazole-4-carboxamide
CID 169403261
5-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-2H-triazole-4-carboxamide
CID 169402819

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-methylphenyl)-2H-triazole-4-carboxamide?
The IUPAC name of 5-(3-bromo-4-methylphenyl)-2H-triazole-4-carboxamide (CID 169402148) is 5-(3-bromo-4-methylphenyl)-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-(3-bromo-4-methylphenyl)-2H-triazole-4-carboxamide?
The canonical SMILES for 5-(3-bromo-4-methylphenyl)-2H-triazole-4-carboxamide is Cc1ccc(-c2n[nH]nc2C(N)=O)cc1Br.
What is the InChIKey of 5-(3-bromo-4-methylphenyl)-2H-triazole-4-carboxamide?
The InChIKey is JQBHCXFGWLBCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O/c1-5-2-3-6(4-7(5)11)8-9(10(12)16)14-15-13-8/h2-4H,1H3,(H2,12,16)(H,13,14,15).
What are the key properties of 5-(3-bromo-4-methylphenyl)-2H-triazole-4-carboxamide?
5-(3-bromo-4-methylphenyl)-2H-triazole-4-carboxamide has a molecular weight of 281.11 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-methylphenyl)-2H-triazole-4-carboxamide is sourced from PubChem (CID 169402148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).