N-(4-morpholin-2-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide

C20H18F3N5O3 — CID 90047227

IUPACN-(4-morpholin-2-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1ccc(C2CNCCO2)cc1)c1cn(-c2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C20H18F3N5O3/c21-20(22,23)31-16-7-5-15(6-8-16)28-12-17(26-27-28)19(29)25-14-3-1-13(2-4-14)18-11-24-9-10-30-18/h1-8,12,18,24H,9-11H2,(H,25,29)
InChIKeyGFOJESQWNLMROL-UHFFFAOYSA-N
MW433.39 g/mol
LogP3.08
Rot. Bonds5

About N-(4-morpholin-2-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide

N-(4-morpholin-2-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide (PubChem CID 90047227) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is N-(4-morpholin-2-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-morpholin-2-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
PubChem CID90047227
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC NameN-(4-morpholin-2-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
SMILESO=C(Nc1ccc(C2CNCCO2)cc1)c1cn(-c2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C20H18F3N5O3/c21-20(22,23)31-16-7-5-15(6-8-16)28-12-17(26-27-28)19(29)25-14-3-1-13(2-4-14)18-11-24-9-10-30-18/h1-8,12,18,24H,9-11H2,(H,25,29)
InChIKeyGFOJESQWNLMROL-UHFFFAOYSA-N
XLogP3.08
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-2-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
The IUPAC name of N-(4-morpholin-2-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide (CID 90047227) is N-(4-morpholin-2-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide.
What is the SMILES notation for N-(4-morpholin-2-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
The canonical SMILES for N-(4-morpholin-2-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide is O=C(Nc1ccc(C2CNCCO2)cc1)c1cn(-c2ccc(OC(F)(F)F)cc2)nn1.
What is the InChIKey of N-(4-morpholin-2-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
The InChIKey is GFOJESQWNLMROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c21-20(22,23)31-16-7-5-15(6-8-16)28-12-17(26-27-28)19(29)25-14-3-1-13(2-4-14)18-11-24-9-10-30-18/h1-8,12,18,24H,9-11H2,(H,25,29).
What are the key properties of N-(4-morpholin-2-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide?
N-(4-morpholin-2-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide has a molecular weight of 433.39 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-2-ylphenyl)-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide is sourced from PubChem (CID 90047227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).