N-[(3-bromophenyl)methyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide

C17H12BrF3N4O — CID 112819552

IUPACN-[(3-bromophenyl)methyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(NCc1cccc(Br)c1)c1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C17H12BrF3N4O/c18-12-5-3-4-11(8-12)9-22-16(26)14-10-25(24-23-14)15-7-2-1-6-13(15)17(19,20)21/h1-8,10H,9H2,(H,22,26)
InChIKeyQQYKHJUPGVWDPG-UHFFFAOYSA-N
MW425.21 g/mol
LogP3.98
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide

N-[(3-bromophenyl)methyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide (PubChem CID 112819552) has the molecular formula C17H12BrF3N4O and a molecular weight of 425.21 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
PubChem CID112819552
Molecular FormulaC17H12BrF3N4O
Molecular Weight425.21 g/mol
Exact Mass424.01
IUPAC NameN-[(3-bromophenyl)methyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(NCc1cccc(Br)c1)c1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C17H12BrF3N4O/c18-12-5-3-4-11(8-12)9-22-16(26)14-10-25(24-23-14)15-7-2-1-6-13(15)17(19,20)21/h1-8,10H,9H2,(H,22,26)
InChIKeyQQYKHJUPGVWDPG-UHFFFAOYSA-N
XLogP3.98
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.21
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 112819484
N-(3-bromophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876088
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876078
methyl 4-[[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]methyl]benzoate
CID 30886971
N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 43062908
N-(5-bromo-2-pyridinyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 112830535
N-[2-(4-bromopyrazol-1-yl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 112831209
N'-[2-(4-fluorophenyl)acetyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carbohydrazide
CID 39917454
N-[3-(N-methylanilino)propyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 46438173
N-(5-bromo-2-morpholin-4-ylphenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 112819500
N-benzyl-N-cyclopropyl-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 46547209
N-(3-chloro-2-fluorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886939

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide (CID 112819552) is N-[(3-bromophenyl)methyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide is O=C(NCc1cccc(Br)c1)c1cn(-c2ccccc2C(F)(F)F)nn1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The InChIKey is QQYKHJUPGVWDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N4O/c18-12-5-3-4-11(8-12)9-22-16(26)14-10-25(24-23-14)15-7-2-1-6-13(15)17(19,20)21/h1-8,10H,9H2,(H,22,26).
What are the key properties of N-[(3-bromophenyl)methyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
N-[(3-bromophenyl)methyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide has a molecular weight of 425.21 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 112819552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).