N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide

C18H12F6N4O2 — CID 30886976

IUPACN-[4-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1ccc(OCC(F)(F)F)cc1)c1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C18H12F6N4O2/c19-17(20,21)10-30-12-7-5-11(6-8-12)25-16(29)14-9-28(27-26-14)15-4-2-1-3-13(15)18(22,23)24/h1-9H,10H2,(H,25,29)
InChIKeyZYDQJDQFHVPNGD-UHFFFAOYSA-N
MW430.31 g/mol
LogP4.48
Rot. Bonds5

About N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide

N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide (PubChem CID 30886976) has the molecular formula C18H12F6N4O2 and a molecular weight of 430.31 g/mol. Its IUPAC name is N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
PubChem CID30886976
Molecular FormulaC18H12F6N4O2
Molecular Weight430.31 g/mol
Exact Mass430.09
IUPAC NameN-[4-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1ccc(OCC(F)(F)F)cc1)c1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C18H12F6N4O2/c19-17(20,21)10-30-12-7-5-11(6-8-12)25-16(29)14-9-28(27-26-14)15-4-2-1-3-13(15)18(22,23)24/h1-9H,10H2,(H,25,29)
InChIKeyZYDQJDQFHVPNGD-UHFFFAOYSA-N
XLogP4.48
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-bromophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876088
N-[4-(2,2,2-trifluoroethoxy)phenyl]-2-(trifluoromethyl)benzamide
CID 134010341
N-(5-bromo-2-pyridinyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 112830535
N-(3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30876313
N-[3-(cyclopropanecarbonylamino)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886982
1-piperidin-4-yl-N-[4-(2,2,2-trifluoroethoxy)phenyl]triazole-4-carboxamide
CID 119698612
N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 43072915
1-piperidin-4-yl-N-[4-(2,2,2-trifluoroethoxy)phenyl]triazole-4-carboxamide;hydrochloride
CID 119698611
N-[3-(oxolan-2-ylmethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 46547192
N-(3-chloro-2-fluorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886939
N-[3-(pyrrolidine-1-carbonyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886994
N-(2-phenylsulfanylethyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 43062908

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The IUPAC name of N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide (CID 30886976) is N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide is O=C(Nc1ccc(OCC(F)(F)F)cc1)c1cn(-c2ccccc2C(F)(F)F)nn1.
What is the InChIKey of N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The InChIKey is ZYDQJDQFHVPNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N4O2/c19-17(20,21)10-30-12-7-5-11(6-8-12)25-16(29)14-9-28(27-26-14)15-4-2-1-3-13(15)18(22,23)24/h1-9H,10H2,(H,25,29).
What are the key properties of N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide has a molecular weight of 430.31 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 30886976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).