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

C21H19F3N4O3 — CID 46547192

IUPACN-[3-(oxolan-2-ylmethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1cccc(OCC2CCCO2)c1)c1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)17-8-1-2-9-19(17)28-12-18(26-27-28)20(29)25-14-5-3-6-15(11-14)31-13-16-7-4-10-30-16/h1-3,5-6,8-9,11-12,16H,4,7,10,13H2,(H,25,29)
InChIKeyGIWKUCHNGAIHRY-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.10
Rot. Bonds6

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

N-[3-(oxolan-2-ylmethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide (PubChem CID 46547192) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is N-[3-(oxolan-2-ylmethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(oxolan-2-ylmethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
PubChem CID46547192
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC NameN-[3-(oxolan-2-ylmethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1cccc(OCC2CCCO2)c1)c1cn(-c2ccccc2C(F)(F)F)nn1
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)17-8-1-2-9-19(17)28-12-18(26-27-28)20(29)25-14-5-3-6-15(11-14)31-13-16-7-4-10-30-16/h1-3,5-6,8-9,11-12,16H,4,7,10,13H2,(H,25,29)
InChIKeyGIWKUCHNGAIHRY-UHFFFAOYSA-N
XLogP4.10
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(cyclopropanecarbonylamino)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886982
N-[3-(pyrrolidine-1-carbonyl)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886994
2-fluoro-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17141893
N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886976
N-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]thiophene-2-carboxamide
CID 41444816
N-[3-(oxolan-2-ylmethoxy)phenyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 46803189
2-bromo-N-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 41444704
N-[3-(oxolan-2-ylmethoxy)phenyl]-3-(2-phenoxyethoxy)benzamide
CID 17141902
3-acetamido-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 46802911
3-amino-N-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]pyrazine-2-carboxamide
CID 30831505
4-[[(2S)-oxolan-2-yl]methoxy]-N-[3-(tetrazol-1-yl)phenyl]benzamide
CID 8895411
1-(3-chlorophenyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]urea
CID 41445181

Frequently Asked Questions

What is the IUPAC name of N-[3-(oxolan-2-ylmethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The IUPAC name of N-[3-(oxolan-2-ylmethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide (CID 46547192) is N-[3-(oxolan-2-ylmethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for N-[3-(oxolan-2-ylmethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for N-[3-(oxolan-2-ylmethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide is O=C(Nc1cccc(OCC2CCCO2)c1)c1cn(-c2ccccc2C(F)(F)F)nn1.
What is the InChIKey of N-[3-(oxolan-2-ylmethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
The InChIKey is GIWKUCHNGAIHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c22-21(23,24)17-8-1-2-9-19(17)28-12-18(26-27-28)20(29)25-14-5-3-6-15(11-14)31-13-16-7-4-10-30-16/h1-3,5-6,8-9,11-12,16H,4,7,10,13H2,(H,25,29).
What are the key properties of N-[3-(oxolan-2-ylmethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide?
N-[3-(oxolan-2-ylmethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide has a molecular weight of 432.40 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(oxolan-2-ylmethoxy)phenyl]-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 46547192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).