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

C16H12Br2FN5O — CID 22423829

IUPAC5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(4-bromophenyl)triazole-4-carboxamide
SMILESNc1c(C(=O)Nc2ccc(Br)cc2)nnn1Cc1ccc(Br)cc1F
InChIInChI=1S/C16H12Br2FN5O/c17-10-3-5-12(6-4-10)21-16(25)14-15(20)24(23-22-14)8-9-1-2-11(18)7-13(9)19/h1-7H,8,20H2,(H,21,25)
InChIKeyYQHAIOXOKIDSKF-UHFFFAOYSA-N
MW469.11 g/mol
LogP3.83
Rot. Bonds4

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

5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(4-bromophenyl)triazole-4-carboxamide (PubChem CID 22423829) has the molecular formula C16H12Br2FN5O and a molecular weight of 469.11 g/mol. Its IUPAC name is 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(4-bromophenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(4-bromophenyl)triazole-4-carboxamide
PubChem CID22423829
Molecular FormulaC16H12Br2FN5O
Molecular Weight469.11 g/mol
Exact Mass466.94
IUPAC Name5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(4-bromophenyl)triazole-4-carboxamide
SMILESNc1c(C(=O)Nc2ccc(Br)cc2)nnn1Cc1ccc(Br)cc1F
InChIInChI=1S/C16H12Br2FN5O/c17-10-3-5-12(6-4-10)21-16(25)14-15(20)24(23-22-14)8-9-1-2-11(18)7-13(9)19/h1-7H,8,20H2,(H,21,25)
InChIKeyYQHAIOXOKIDSKF-UHFFFAOYSA-N
XLogP3.83
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.11
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-[(2,4-dichlorophenyl)methyl]triazole-4-carboxamide
CID 46506477
5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 50927834
5-amino-N-(4-bromophenyl)-1-[(4-methylsulfanylphenyl)methyl]triazole-4-carboxamide
CID 20862629
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-N-(3-chloro-4-fluorophenyl)-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide
CID 20862542
5-amino-1-benzyl-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 50927803
5-amino-1-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)triazole-4-carboxamide
CID 2134328
1-[(4-bromo-2-fluorophenyl)methyl]-5-phenyltriazole-4-carboxylic acid
CID 56768972
5-amino-1-[(3-bromophenyl)methyl]-N-(3-ethylphenyl)triazole-4-carboxamide
CID 7386131
5-amino-1-[(5-bromo-2-methoxyphenyl)methyl]-N-(2,5-dimethoxyphenyl)triazole-4-carboxamide
CID 16800036
5-amino-1-[2-(4-methylanilino)-2-oxoethyl]-N-(4-methylphenyl)triazole-4-carboxamide
CID 2135667

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(4-bromophenyl)triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(4-bromophenyl)triazole-4-carboxamide (CID 22423829) is 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(4-bromophenyl)triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(4-bromophenyl)triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(4-bromophenyl)triazole-4-carboxamide is Nc1c(C(=O)Nc2ccc(Br)cc2)nnn1Cc1ccc(Br)cc1F.
What is the InChIKey of 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(4-bromophenyl)triazole-4-carboxamide?
The InChIKey is YQHAIOXOKIDSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2FN5O/c17-10-3-5-12(6-4-10)21-16(25)14-15(20)24(23-22-14)8-9-1-2-11(18)7-13(9)19/h1-7H,8,20H2,(H,21,25).
What are the key properties of 5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(4-bromophenyl)triazole-4-carboxamide?
5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(4-bromophenyl)triazole-4-carboxamide has a molecular weight of 469.11 g/mol, XLogP of 3.83, 4 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-(4-bromophenyl)triazole-4-carboxamide is sourced from PubChem (CID 22423829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).