1-(4-bromo-3-methylphenyl)-N-butyl-5-methyltriazole-4-carboxamide

C15H19BrN4O — CID 46858155

IUPAC1-(4-bromo-3-methylphenyl)-N-butyl-5-methyltriazole-4-carboxamide
SMILESCCCCNC(=O)c1nnn(-c2ccc(Br)c(C)c2)c1C
InChIInChI=1S/C15H19BrN4O/c1-4-5-8-17-15(21)14-11(3)20(19-18-14)12-6-7-13(16)10(2)9-12/h6-7,9H,4-5,8H2,1-3H3,(H,17,21)
InChIKeyQAYZQCRWJCZQDR-UHFFFAOYSA-N
MW351.25 g/mol
LogP3.18
Rot. Bonds5

About 1-(4-bromo-3-methylphenyl)-N-butyl-5-methyltriazole-4-carboxamide

1-(4-bromo-3-methylphenyl)-N-butyl-5-methyltriazole-4-carboxamide (PubChem CID 46858155) has the molecular formula C15H19BrN4O and a molecular weight of 351.25 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-N-butyl-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-N-butyl-5-methyltriazole-4-carboxamide
PubChem CID46858155
Molecular FormulaC15H19BrN4O
Molecular Weight351.25 g/mol
Exact Mass350.07
IUPAC Name1-(4-bromo-3-methylphenyl)-N-butyl-5-methyltriazole-4-carboxamide
SMILESCCCCNC(=O)c1nnn(-c2ccc(Br)c(C)c2)c1C
InChIInChI=1S/C15H19BrN4O/c1-4-5-8-17-15(21)14-11(3)20(19-18-14)12-6-7-13(16)10(2)9-12/h6-7,9H,4-5,8H2,1-3H3,(H,17,21)
InChIKeyQAYZQCRWJCZQDR-UHFFFAOYSA-N
XLogP3.18
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-3-methylphenyl)-5-methyl-N-(2-piperidin-1-ylethyl)triazole-4-carboxamide
CID 46858193
1-(4-bromo-3-methylphenyl)-N-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858170
N-butyl-1-(3,5-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 27234925
1-(4-bromo-3-methylphenyl)-N-[(3,5-difluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858165
1-(4-bromo-3-methylphenyl)-5-methyl-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 46858176
1-(3-fluoro-4-methylphenyl)-N-(3-methoxypropyl)-5-methyltriazole-4-carboxamide
CID 46858088
1-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858321
1-(3-chloro-4-methylphenyl)-N-[2-(diethylamino)ethyl]-5-methyltriazole-4-carboxamide
CID 46858143
N-(3-anilinopropyl)-1-(3-bromophenyl)-5-methyltriazole-4-carboxamide
CID 56586626
N-[(4-chlorophenyl)methyl]-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 46858337
1-(3-chlorophenyl)-N-(3-ethoxypropyl)-5-methyltriazole-4-carboxamide
CID 46858042
[1-(4-bromo-3-methylphenyl)-5-methyltriazol-4-yl]methanol
CID 112707778

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-N-butyl-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-N-butyl-5-methyltriazole-4-carboxamide (CID 46858155) is 1-(4-bromo-3-methylphenyl)-N-butyl-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-N-butyl-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-N-butyl-5-methyltriazole-4-carboxamide is CCCCNC(=O)c1nnn(-c2ccc(Br)c(C)c2)c1C.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-N-butyl-5-methyltriazole-4-carboxamide?
The InChIKey is QAYZQCRWJCZQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O/c1-4-5-8-17-15(21)14-11(3)20(19-18-14)12-6-7-13(16)10(2)9-12/h6-7,9H,4-5,8H2,1-3H3,(H,17,21).
What are the key properties of 1-(4-bromo-3-methylphenyl)-N-butyl-5-methyltriazole-4-carboxamide?
1-(4-bromo-3-methylphenyl)-N-butyl-5-methyltriazole-4-carboxamide has a molecular weight of 351.25 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-N-butyl-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 46858155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).