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

C16H10F3N5O — CID 122478204

IUPAC5-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OCc2ccccn2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H10F3N5O/c17-16(18,19)11-5-10(15-14(8-20)22-24-23-15)6-13(7-11)25-9-12-3-1-2-4-21-12/h1-7H,9H2,(H,22,23,24)
InChIKeyYXPNOXDMGINJPT-UHFFFAOYSA-N
MW345.28 g/mol
LogP3.34
Rot. Bonds4

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

5-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122478204) has the molecular formula C16H10F3N5O and a molecular weight of 345.28 g/mol. Its IUPAC name is 5-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
PubChem CID122478204
Molecular FormulaC16H10F3N5O
Molecular Weight345.28 g/mol
Exact Mass345.08
IUPAC Name5-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(OCc2ccccn2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H10F3N5O/c17-16(18,19)11-5-10(15-14(8-20)22-24-23-15)6-13(7-11)25-9-12-3-1-2-4-21-12/h1-7H,9H2,(H,22,23,24)
InChIKeyYXPNOXDMGINJPT-UHFFFAOYSA-N
XLogP3.34
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile (CID 122478204) is 5-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(OCc2ccccn2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is YXPNOXDMGINJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N5O/c17-16(18,19)11-5-10(15-14(8-20)22-24-23-15)6-13(7-11)25-9-12-3-1-2-4-21-12/h1-7H,9H2,(H,22,23,24).
What are the key properties of 5-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile?
5-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 345.28 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).