5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-methylphenyl)triazole-4-carboxamide

C18H18BrN5O2 — CID 20862674

IUPAC5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-methylphenyl)triazole-4-carboxamide
SMILESCOc1ccc(Br)cc1Cn1nnc(C(=O)Nc2cccc(C)c2)c1N
InChIInChI=1S/C18H18BrN5O2/c1-11-4-3-5-14(8-11)21-18(25)16-17(20)24(23-22-16)10-12-9-13(19)6-7-15(12)26-2/h3-9H,10,20H2,1-2H3,(H,21,25)
InChIKeyBZPOCWKPYPMHCN-UHFFFAOYSA-N
MW416.28 g/mol
LogP3.24
Rot. Bonds5

About 5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-methylphenyl)triazole-4-carboxamide

5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-methylphenyl)triazole-4-carboxamide (PubChem CID 20862674) has the molecular formula C18H18BrN5O2 and a molecular weight of 416.28 g/mol. Its IUPAC name is 5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-methylphenyl)triazole-4-carboxamide
PubChem CID20862674
Molecular FormulaC18H18BrN5O2
Molecular Weight416.28 g/mol
Exact Mass415.06
IUPAC Name5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-methylphenyl)triazole-4-carboxamide
SMILESCOc1ccc(Br)cc1Cn1nnc(C(=O)Nc2cccc(C)c2)c1N
InChIInChI=1S/C18H18BrN5O2/c1-11-4-3-5-14(8-11)21-18(25)16-17(20)24(23-22-16)10-12-9-13(19)6-7-15(12)26-2/h3-9H,10,20H2,1-2H3,(H,21,25)
InChIKeyBZPOCWKPYPMHCN-UHFFFAOYSA-N
XLogP3.24
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(4-bromo-3-methylphenyl)triazole-4-carboxamide
CID 16800037
5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 50927834
5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide
CID 16800036
5-amino-N-(3,4-dimethoxyphenyl)-1-[(2-methylphenyl)methyl]triazole-4-carboxamide
CID 7386220
5-amino-N-(3,4-dimethoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 16798697
5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)triazole-4-carboxamide
CID 20923781
5-amino-1-[(3-bromophenyl)methyl]-N-(3-ethylphenyl)triazole-4-carboxamide
CID 7386131
5-amino-N-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide
CID 7386140
5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(4-bromophenyl)triazole-4-carboxamide
CID 22423829
5-amino-1-[(4-bromophenyl)methyl]-N-(5-chloro-2-methoxyphenyl)triazole-4-carboxamide
CID 18578875
5-amino-N-[(4-methoxyphenyl)methyl]-1-[2-(3-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 46252907
5-amino-1-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)triazole-4-carboxamide
CID 7386091

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-methylphenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-methylphenyl)triazole-4-carboxamide (CID 20862674) is 5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-methylphenyl)triazole-4-carboxamide is COc1ccc(Br)cc1Cn1nnc(C(=O)Nc2cccc(C)c2)c1N.
What is the InChIKey of 5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-methylphenyl)triazole-4-carboxamide?
The InChIKey is BZPOCWKPYPMHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O2/c1-11-4-3-5-14(8-11)21-18(25)16-17(20)24(23-22-16)10-12-9-13(19)6-7-15(12)26-2/h3-9H,10,20H2,1-2H3,(H,21,25).
What are the key properties of 5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-methylphenyl)triazole-4-carboxamide?
5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-methylphenyl)triazole-4-carboxamide has a molecular weight of 416.28 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 20862674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).