5-[3-(quinolin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile

C20H12F3N5O — CID 122479423

IUPAC5-[3-(quinolin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OCc2ccc3ccccc3n2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H12F3N5O/c21-20(22,23)14-7-13(19-18(10-24)26-28-27-19)8-16(9-14)29-11-15-6-5-12-3-1-2-4-17(12)25-15/h1-9H,11H2,(H,26,27,28)
InChIKeyJTTCWLDKFUDMEQ-UHFFFAOYSA-N
MW395.34 g/mol
LogP4.49
Rot. Bonds4

About 5-[3-(quinolin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile

5-[3-(quinolin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122479423) has the molecular formula C20H12F3N5O and a molecular weight of 395.34 g/mol. Its IUPAC name is 5-[3-(quinolin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(quinolin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
PubChem CID122479423
Molecular FormulaC20H12F3N5O
Molecular Weight395.34 g/mol
Exact Mass395.10
IUPAC Name5-[3-(quinolin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OCc2ccc3ccccc3n2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H12F3N5O/c21-20(22,23)14-7-13(19-18(10-24)26-28-27-19)8-16(9-14)29-11-15-6-5-12-3-1-2-4-17(12)25-15/h1-9H,11H2,(H,26,27,28)
InChIKeyJTTCWLDKFUDMEQ-UHFFFAOYSA-N
XLogP4.49
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(quinolin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-(quinolin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile (CID 122479423) is 5-[3-(quinolin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(quinolin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-(quinolin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(OCc2ccc3ccccc3n2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3-(quinolin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is JTTCWLDKFUDMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N5O/c21-20(22,23)14-7-13(19-18(10-24)26-28-27-19)8-16(9-14)29-11-15-6-5-12-3-1-2-4-17(12)25-15/h1-9H,11H2,(H,26,27,28).
What are the key properties of 5-[3-(quinolin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
5-[3-(quinolin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 395.34 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(quinolin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122479423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).