1-(4-bromophenyl)-5-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide

C16H14BrN5O — CID 46858232

IUPAC1-(4-bromophenyl)-5-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
SMILESCc1c(C(=O)NCc2cccnc2)nnn1-c1ccc(Br)cc1
InChIInChI=1S/C16H14BrN5O/c1-11-15(16(23)19-10-12-3-2-8-18-9-12)20-21-22(11)14-6-4-13(17)5-7-14/h2-9H,10H2,1H3,(H,19,23)
InChIKeyITBOOQIQFSBWMB-UHFFFAOYSA-N
MW372.23 g/mol
LogP2.66
Rot. Bonds4

About 1-(4-bromophenyl)-5-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide

1-(4-bromophenyl)-5-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide (PubChem CID 46858232) has the molecular formula C16H14BrN5O and a molecular weight of 372.23 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
PubChem CID46858232
Molecular FormulaC16H14BrN5O
Molecular Weight372.23 g/mol
Exact Mass371.04
IUPAC Name1-(4-bromophenyl)-5-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
SMILESCc1c(C(=O)NCc2cccnc2)nnn1-c1ccc(Br)cc1
InChIInChI=1S/C16H14BrN5O/c1-11-15(16(23)19-10-12-3-2-8-18-9-12)20-21-22(11)14-6-4-13(17)5-7-14/h2-9H,10H2,1H3,(H,19,23)
InChIKeyITBOOQIQFSBWMB-UHFFFAOYSA-N
XLogP2.66
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromophenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858215
1-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858211
1-(4-bromo-3-methylphenyl)-N-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858170
1-(4-bromophenyl)-N-[(2-ethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858206
3-bromo-5-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 104851859
N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)-5-pyridin-3-yltriazole-4-carboxamide
CID 53332540
N-benzyl-5-methyl-1-(4-propoxyphenyl)triazole-4-carboxamide
CID 17015548
N-benzyl-1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carboxamide
CID 16654263
1-(4-fluorophenyl)-3,5-dimethyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 40636787
4-(3,5-dimethylpyrazol-1-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 26251280
1-(4-methoxyphenyl)-5-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 42818182
3-bromo-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 107517841

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-5-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide (CID 46858232) is 1-(4-bromophenyl)-5-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-5-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-5-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide is Cc1c(C(=O)NCc2cccnc2)nnn1-c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-5-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?
The InChIKey is ITBOOQIQFSBWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5O/c1-11-15(16(23)19-10-12-3-2-8-18-9-12)20-21-22(11)14-6-4-13(17)5-7-14/h2-9H,10H2,1H3,(H,19,23).
What are the key properties of 1-(4-bromophenyl)-5-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide?
1-(4-bromophenyl)-5-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide has a molecular weight of 372.23 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 46858232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).