1-(4-fluorophenyl)-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]triazole-4-carboxamide

C19H15F5N4O2 — CID 86881382

IUPAC1-(4-fluorophenyl)-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1cccc(COCC(F)(F)C(F)F)c1)c1cn(-c2ccc(F)cc2)nn1
InChIInChI=1S/C19H15F5N4O2/c20-13-4-6-15(7-5-13)28-9-16(26-27-28)17(29)25-14-3-1-2-12(8-14)10-30-11-19(23,24)18(21)22/h1-9,18H,10-11H2,(H,25,29)
InChIKeyCBDXKDRXWZQMSJ-UHFFFAOYSA-N
MW426.35 g/mol
LogP4.08
Rot. Bonds8

About 1-(4-fluorophenyl)-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]triazole-4-carboxamide

1-(4-fluorophenyl)-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]triazole-4-carboxamide (PubChem CID 86881382) has the molecular formula C19H15F5N4O2 and a molecular weight of 426.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]triazole-4-carboxamide
PubChem CID86881382
Molecular FormulaC19H15F5N4O2
Molecular Weight426.35 g/mol
Exact Mass426.11
IUPAC Name1-(4-fluorophenyl)-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1cccc(COCC(F)(F)C(F)F)c1)c1cn(-c2ccc(F)cc2)nn1
InChIInChI=1S/C19H15F5N4O2/c20-13-4-6-15(7-5-13)28-9-16(26-27-28)17(29)25-14-3-1-2-12(8-14)10-30-11-19(23,24)18(21)22/h1-9,18H,10-11H2,(H,25,29)
InChIKeyCBDXKDRXWZQMSJ-UHFFFAOYSA-N
XLogP4.08
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-(4-fluorophenyl)-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1-phenyltriazole-4-carbonyl)amino]benzoic acid
CID 71942422
2-(2-bromophenyl)-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]acetamide
CID 86890323
1-(4-fluorophenyl)-N-[3-(pyridin-4-ylmethoxy)-2-pyridinyl]triazole-4-carboxamide
CID 75466886
4-(hydroxymethyl)-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]piperidine-1-carboxamide
CID 51118830
1-(2-hydroxy-1-phenylethyl)-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea
CID 87003591
1-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea
CID 86904726
N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-5-thiophen-2-yl-1,3-oxazole-4-carboxamide
CID 86899332
N-[3-(furan-2-carbonylamino)phenyl]-1-phenyltriazole-4-carboxamide
CID 46576505
1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]triazole-4-carboxamide
CID 110922720
1-(4-chlorophenyl)-N-(3-pyrazol-1-ylphenyl)triazole-4-carboxamide
CID 47045295
(2R,3S)-2-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]morpholine-3-carboxamide;hydrochloride
CID 120925437
1-[1-(2,5-dimethylphenyl)ethyl]-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea
CID 55770303

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]triazole-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]triazole-4-carboxamide (CID 86881382) is 1-(4-fluorophenyl)-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]triazole-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]triazole-4-carboxamide is O=C(Nc1cccc(COCC(F)(F)C(F)F)c1)c1cn(-c2ccc(F)cc2)nn1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]triazole-4-carboxamide?
The InChIKey is CBDXKDRXWZQMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5N4O2/c20-13-4-6-15(7-5-13)28-9-16(26-27-28)17(29)25-14-3-1-2-12(8-14)10-30-11-19(23,24)18(21)22/h1-9,18H,10-11H2,(H,25,29).
What are the key properties of 1-(4-fluorophenyl)-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]triazole-4-carboxamide?
1-(4-fluorophenyl)-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]triazole-4-carboxamide has a molecular weight of 426.35 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 86881382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).