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

C18H17BrFN5O2 — CID 50927834

IUPAC5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
SMILESCOc1ccc(Br)cc1Cn1nnc(C(=O)Nc2ccc(C)c(F)c2)c1N
InChIInChI=1S/C18H17BrFN5O2/c1-10-3-5-13(8-14(10)20)22-18(26)16-17(21)25(24-23-16)9-11-7-12(19)4-6-15(11)27-2/h3-8H,9,21H2,1-2H3,(H,22,26)
InChIKeyFLFJYBRNETZPJV-UHFFFAOYSA-N
MW434.27 g/mol
LogP3.38
Rot. Bonds5

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

5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide (PubChem CID 50927834) has the molecular formula C18H17BrFN5O2 and a molecular weight of 434.27 g/mol. Its IUPAC name is 5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
PubChem CID50927834
Molecular FormulaC18H17BrFN5O2
Molecular Weight434.27 g/mol
Exact Mass433.05
IUPAC Name5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
SMILESCOc1ccc(Br)cc1Cn1nnc(C(=O)Nc2ccc(C)c(F)c2)c1N
InChIInChI=1S/C18H17BrFN5O2/c1-10-3-5-13(8-14(10)20)22-18(26)16-17(21)25(24-23-16)9-11-7-12(19)4-6-15(11)27-2/h3-8H,9,21H2,1-2H3,(H,22,26)
InChIKeyFLFJYBRNETZPJV-UHFFFAOYSA-N
XLogP3.38
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.27
LogP ≤ 53.38
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-methylphenyl)triazole-4-carboxamide
CID 20862674
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-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 20923733
5-amino-1-benzyl-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 50927803
5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(4-bromophenyl)triazole-4-carboxamide
CID 22423829
5-amino-N-(2,4-dimethoxyphenyl)-1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20923600
5-amino-N-(3,4-dimethylphenyl)-1-[(4-methoxyphenyl)methyl]triazole-4-carboxamide
CID 20862642
5-amino-N-(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide
CID 7386140
5-amino-N-(3,4-dimethoxyphenyl)-1-[2-(3,5-dimethylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 16798697
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-fluoro-4-methylphenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide (CID 50927834) is 5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide is COc1ccc(Br)cc1Cn1nnc(C(=O)Nc2ccc(C)c(F)c2)c1N.
What is the InChIKey of 5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide?
The InChIKey is FLFJYBRNETZPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN5O2/c1-10-3-5-13(8-14(10)20)22-18(26)16-17(21)25(24-23-16)9-11-7-12(19)4-6-15(11)27-2/h3-8H,9,21H2,1-2H3,(H,22,26).
What are the key properties of 5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide?
5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide has a molecular weight of 434.27 g/mol, XLogP of 3.38, 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-fluoro-4-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 50927834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).