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

C17H13BrCl2FN5O — CID 46506477

IUPAC5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-[(2,4-dichlorophenyl)methyl]triazole-4-carboxamide
SMILESNc1c(C(=O)NCc2ccc(Cl)cc2Cl)nnn1Cc1ccc(Br)cc1F
InChIInChI=1S/C17H13BrCl2FN5O/c18-11-3-1-10(14(21)5-11)8-26-16(22)15(24-25-26)17(27)23-7-9-2-4-12(19)6-13(9)20/h1-6H,7-8,22H2,(H,23,27)
InChIKeyPHPORKABZVWKQY-UHFFFAOYSA-N
MW473.13 g/mol
LogP4.05
Rot. Bonds5

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

5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-[(2,4-dichlorophenyl)methyl]triazole-4-carboxamide (PubChem CID 46506477) has the molecular formula C17H13BrCl2FN5O and a molecular weight of 473.13 g/mol. Its IUPAC name is 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-[(2,4-dichlorophenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-[(2,4-dichlorophenyl)methyl]triazole-4-carboxamide
PubChem CID46506477
Molecular FormulaC17H13BrCl2FN5O
Molecular Weight473.13 g/mol
Exact Mass470.97
IUPAC Name5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-[(2,4-dichlorophenyl)methyl]triazole-4-carboxamide
SMILESNc1c(C(=O)NCc2ccc(Cl)cc2Cl)nnn1Cc1ccc(Br)cc1F
InChIInChI=1S/C17H13BrCl2FN5O/c18-11-3-1-10(14(21)5-11)8-26-16(22)15(24-25-26)17(27)23-7-9-2-4-12(19)6-13(9)20/h1-6H,7-8,22H2,(H,23,27)
InChIKeyPHPORKABZVWKQY-UHFFFAOYSA-N
XLogP4.05
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.13
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(4-bromophenyl)triazole-4-carboxamide
CID 22423829
5-amino-1-[(2,4-dichlorophenyl)methyl]triazole-4-carboxamide
CID 14662861
5-amino-1-benzyl-N-[(2-chlorophenyl)methyl]triazole-4-carboxamide
CID 7385903
5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-chlorophenyl)methyl]triazole-4-carboxamide
CID 7385957
1-[(4-bromo-2-fluorophenyl)methyl]-5-phenyltriazole-4-carboxylic acid
CID 56768972
N-[(2,4-dichlorophenyl)methyl]carbamoyl bromide
CID 115193657
methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 102644053
methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643742
5-amino-1-[(4-bromophenyl)methyl]-N-(5-chloro-2-methoxyphenyl)triazole-4-carboxamide
CID 18578875
ethyl 1-[(4-chloro-2-fluorophenyl)methyl]-5-(chloromethyl)triazole-4-carboxylate
CID 103109052
5-amino-N-(3-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide
CID 20862542
2-(2-chloro-4-fluorophenyl)-N-[(4-chloro-2-fluorophenyl)methyl]acetamide
CID 166226023

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-[(2,4-dichlorophenyl)methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-[(2,4-dichlorophenyl)methyl]triazole-4-carboxamide (CID 46506477) is 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-[(2,4-dichlorophenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-[(2,4-dichlorophenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-[(2,4-dichlorophenyl)methyl]triazole-4-carboxamide is Nc1c(C(=O)NCc2ccc(Cl)cc2Cl)nnn1Cc1ccc(Br)cc1F.
What is the InChIKey of 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-[(2,4-dichlorophenyl)methyl]triazole-4-carboxamide?
The InChIKey is PHPORKABZVWKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrCl2FN5O/c18-11-3-1-10(14(21)5-11)8-26-16(22)15(24-25-26)17(27)23-7-9-2-4-12(19)6-13(9)20/h1-6H,7-8,22H2,(H,23,27).
What are the key properties of 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-[(2,4-dichlorophenyl)methyl]triazole-4-carboxamide?
5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-[(2,4-dichlorophenyl)methyl]triazole-4-carboxamide has a molecular weight of 473.13 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-[(2,4-dichlorophenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 46506477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).