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

C19H20BrN5O4 — CID 16800036

IUPAC5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2nnn(Cc3cc(Br)ccc3OC)c2N)c1
InChIInChI=1S/C19H20BrN5O4/c1-27-13-5-7-16(29-3)14(9-13)22-19(26)17-18(21)25(24-23-17)10-11-8-12(20)4-6-15(11)28-2/h4-9H,10,21H2,1-3H3,(H,22,26)
InChIKeyDGSZRAOHQQUKJM-UHFFFAOYSA-N
MW462.30 g/mol
LogP2.95
Rot. Bonds7

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

5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide (PubChem CID 16800036) has the molecular formula C19H20BrN5O4 and a molecular weight of 462.30 g/mol. Its IUPAC name is 5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide
PubChem CID16800036
Molecular FormulaC19H20BrN5O4
Molecular Weight462.30 g/mol
Exact Mass461.07
IUPAC Name5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2nnn(Cc3cc(Br)ccc3OC)c2N)c1
InChIInChI=1S/C19H20BrN5O4/c1-27-13-5-7-16(29-3)14(9-13)22-19(26)17-18(21)25(24-23-17)10-11-8-12(20)4-6-15(11)28-2/h4-9H,10,21H2,1-3H3,(H,22,26)
InChIKeyDGSZRAOHQQUKJM-UHFFFAOYSA-N
XLogP2.95
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-methylphenyl)triazole-4-carboxamide
CID 20862674
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-[(4-bromophenyl)methyl]-N-(5-chloro-2-methoxyphenyl)triazole-4-carboxamide
CID 18578875
5-amino-N-(2,5-dimethoxyphenyl)-1-[2-(3,4-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923682
1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53335114
5-amino-N-(2,5-dimethoxyphenyl)-1-phenyltriazole-4-carboxamide
CID 17015741
5-amino-N-(2,5-dimethoxyphenyl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 17015721
5-amino-1-[2-(3-methoxyanilino)-2-oxoethyl]-N-(2-methoxy-5-methylphenyl)triazole-4-carboxamide
CID 20923781
5-amino-1-[2-(3,5-dimethoxyanilino)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)triazole-4-carboxamide
CID 20923599
5-amino-1-(3-chlorophenyl)-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide
CID 27261436
1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-N-(2-ethylphenyl)-5-methyltriazole-4-carboxamide
CID 53366258

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide (CID 16800036) is 5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide is COc1ccc(OC)c(NC(=O)c2nnn(Cc3cc(Br)ccc3OC)c2N)c1.
What is the InChIKey of 5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide?
The InChIKey is DGSZRAOHQQUKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O4/c1-27-13-5-7-16(29-3)14(9-13)22-19(26)17-18(21)25(24-23-17)10-11-8-12(20)4-6-15(11)28-2/h4-9H,10,21H2,1-3H3,(H,22,26).
What are the key properties of 5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide?
5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide has a molecular weight of 462.30 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 16800036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).