1-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide

C18H17BrN4O2 — CID 46858203

IUPAC1-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
SMILESCOc1ccccc1CNC(=O)c1nnn(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C18H17BrN4O2/c1-12-17(21-22-23(12)15-9-7-14(19)8-10-15)18(24)20-11-13-5-3-4-6-16(13)25-2/h3-10H,11H2,1-2H3,(H,20,24)
InChIKeyXWZSYBPMTOHZRG-UHFFFAOYSA-N
MW401.26 g/mol
LogP3.28
Rot. Bonds5

About 1-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide

1-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide (PubChem CID 46858203) has the molecular formula C18H17BrN4O2 and a molecular weight of 401.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
PubChem CID46858203
Molecular FormulaC18H17BrN4O2
Molecular Weight401.26 g/mol
Exact Mass400.05
IUPAC Name1-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
SMILESCOc1ccccc1CNC(=O)c1nnn(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C18H17BrN4O2/c1-12-17(21-22-23(12)15-9-7-14(19)8-10-15)18(24)20-11-13-5-3-4-6-16(13)25-2/h3-10H,11H2,1-2H3,(H,20,24)
InChIKeyXWZSYBPMTOHZRG-UHFFFAOYSA-N
XLogP3.28
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromophenyl)-N-[(2-ethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858206
1-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858211
1-(4-bromophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858245
1-(4-bromophenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858215
1-(4-bromophenyl)-5-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
CID 46858232
1-(3-methoxyphenyl)-5-methyl-N-[(2-phenylmethoxyphenyl)methyl]triazole-4-carboxamide
CID 55806463
N-[(2-methoxyphenyl)methyl]-N,5-dimethyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 55874297
1-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 5166942
1-(4-bromo-3-methylphenyl)-N-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858170
5-bromo-N-[(2-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 62953516
1-(3-chloro-4-methylphenyl)-N-[(2-chlorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858117
(2-chlorophenyl)methyl 1-(4-bromophenyl)-5-methyltriazole-4-carboxylate
CID 42585419

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide (CID 46858203) is 1-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide is COc1ccccc1CNC(=O)c1nnn(-c2ccc(Br)cc2)c1C.
What is the InChIKey of 1-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide?
The InChIKey is XWZSYBPMTOHZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O2/c1-12-17(21-22-23(12)15-9-7-14(19)8-10-15)18(24)20-11-13-5-3-4-6-16(13)25-2/h3-10H,11H2,1-2H3,(H,20,24).
What are the key properties of 1-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide?
1-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide has a molecular weight of 401.26 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 46858203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).