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

C18H12F6N4O — CID 112819484

IUPAC1-[2-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C18H12F6N4O/c19-17(20,21)12-5-3-4-11(8-12)9-25-16(29)14-10-28(27-26-14)15-7-2-1-6-13(15)18(22,23)24/h1-8,10H,9H2,(H,25,29)
InChIKeyKSOWJUPZXOTHJF-UHFFFAOYSA-N
MW414.31 g/mol
LogP4.23
Rot. Bonds4

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

1-[2-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 112819484) has the molecular formula C18H12F6N4O and a molecular weight of 414.31 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
PubChem CID112819484
Molecular FormulaC18H12F6N4O
Molecular Weight414.31 g/mol
Exact Mass414.09
IUPAC Name1-[2-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)c1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C18H12F6N4O/c19-17(20,21)12-5-3-4-11(8-12)9-25-16(29)14-10-28(27-26-14)15-7-2-1-6-13(15)18(22,23)24/h1-8,10H,9H2,(H,25,29)
InChIKeyKSOWJUPZXOTHJF-UHFFFAOYSA-N
XLogP4.23
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromophenyl)methyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 112819552
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-(3-bromophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876088
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
1,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 35763919
N-(pyridin-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 42292618
N-(3-chloro-2-fluorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886939
N-benzyl-N-cyclopropyl-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 46547209
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886930

Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[2-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide (CID 112819484) is 1-[2-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)c1cn(-c2ccccc2C(F)(F)F)nn1.
What is the InChIKey of 1-[2-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is KSOWJUPZXOTHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N4O/c19-17(20,21)12-5-3-4-11(8-12)9-25-16(29)14-10-28(27-26-14)15-7-2-1-6-13(15)18(22,23)24/h1-8,10H,9H2,(H,25,29).
What are the key properties of 1-[2-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
1-[2-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 414.31 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 112819484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).