1-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide

C19H19BrN4O3 — CID 46858211

IUPAC1-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2nnn(-c3ccc(Br)cc3)c2C)cc1OC
InChIInChI=1S/C19H19BrN4O3/c1-12-18(22-23-24(12)15-7-5-14(20)6-8-15)19(25)21-11-13-4-9-16(26-2)17(10-13)27-3/h4-10H,11H2,1-3H3,(H,21,25)
InChIKeyBHFFIGFCAQGDMK-UHFFFAOYSA-N
MW431.29 g/mol
LogP3.29
Rot. Bonds6

About 1-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide

1-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide (PubChem CID 46858211) has the molecular formula C19H19BrN4O3 and a molecular weight of 431.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
PubChem CID46858211
Molecular FormulaC19H19BrN4O3
Molecular Weight431.29 g/mol
Exact Mass430.06
IUPAC Name1-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2nnn(-c3ccc(Br)cc3)c2C)cc1OC
InChIInChI=1S/C19H19BrN4O3/c1-12-18(22-23-24(12)15-7-5-14(20)6-8-15)19(25)21-11-13-4-9-16(26-2)17(10-13)27-3/h4-10H,11H2,1-3H3,(H,21,25)
InChIKeyBHFFIGFCAQGDMK-UHFFFAOYSA-N
XLogP3.29
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-bromophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858245
1-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858203
1-(4-chlorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858312
1-(4-bromophenyl)-N-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858215
1-(4-bromo-3-methylphenyl)-N-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858170
N-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1-(3-methylphenyl)triazole-4-carboxamide
CID 55886189
1-(4-bromophenyl)-5-methyl-N-(pyridin-3-ylmethyl)triazole-4-carboxamide
CID 46858232
N-[(4-methoxy-3-sulfamoylphenyl)methyl]-5-methyl-1-(4-phenylphenyl)triazole-4-carboxamide
CID 166330918
1-(4-bromophenyl)-N-[(2-ethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858206
N-[(3,4-dimethoxyphenyl)methyl]-1-(3,4-dimethylphenyl)-5-pyridin-4-yltriazole-4-carboxamide
CID 45498531
3-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
CID 53197100
1-(3,4-dimethylphenyl)-N-[(4-ethylphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858321

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide (CID 46858211) is 1-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide is COc1ccc(CNC(=O)c2nnn(-c3ccc(Br)cc3)c2C)cc1OC.
What is the InChIKey of 1-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide?
The InChIKey is BHFFIGFCAQGDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O3/c1-12-18(22-23-24(12)15-7-5-14(20)6-8-15)19(25)21-11-13-4-9-16(26-2)17(10-13)27-3/h4-10H,11H2,1-3H3,(H,21,25).
What are the key properties of 1-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide?
1-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide has a molecular weight of 431.29 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 46858211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).