3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile

C20H11F3N4O — CID 12009977

IUPAC3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2nnc(-c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)n2c1
InChIInChI=1S/C20H11F3N4O/c21-20(22,23)28-17-8-6-15(7-9-17)14-2-4-16(5-3-14)19-26-25-18-10-1-13(11-24)12-27(18)19/h1-10,12H
InChIKeyZIPUIGOTOUBSSR-UHFFFAOYSA-N
MW380.33 g/mol
LogP4.83
Rot. Bonds3

About 3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile

3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile (PubChem CID 12009977) has the molecular formula C20H11F3N4O and a molecular weight of 380.33 g/mol. Its IUPAC name is 3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
PubChem CID12009977
Molecular FormulaC20H11F3N4O
Molecular Weight380.33 g/mol
Exact Mass380.09
IUPAC Name3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
SMILESN#Cc1ccc2nnc(-c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)n2c1
InChIInChI=1S/C20H11F3N4O/c21-20(22,23)28-17-8-6-15(7-9-17)14-2-4-16(5-3-14)19-26-25-18-10-1-13(11-24)12-27(18)19/h1-10,12H
InChIKeyZIPUIGOTOUBSSR-UHFFFAOYSA-N
XLogP4.83
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-Methoxy-phenyl)-3-phenyl-pyrazolo[1,5-a]pyrimidine
CID 5329337
6-(4-Methoxyphenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 5329457
6-(4-Methoxyphenyl)-3-(pyridin-3-yl)pyrazolo[1,5-a]pyrimidine
CID 5329458
GS-458967
CID 58118983
3-(Cyclopropylmethyl)-7-(4-phenylcyclohexyl)oxy-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 117971665
3,6-Bis(4-propan-2-yloxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 134179263
2-[6-(4-Methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine
CID 5329459
4-[3-(3-Methoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pyridine
CID 5329465
4-[3-(4-Methoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]pyridine
CID 5329466
4-((6-Phenyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl)phenol
CID 24901698
3-(4-Fluorophenyl)-6-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1474443
2-(4-Methoxyphenyl)-6-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 754802

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The IUPAC name of 3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile (CID 12009977) is 3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile.
What is the SMILES notation for 3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The canonical SMILES for 3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile is N#Cc1ccc2nnc(-c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)n2c1.
What is the InChIKey of 3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
The InChIKey is ZIPUIGOTOUBSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N4O/c21-20(22,23)28-17-8-6-15(7-9-17)14-2-4-16(5-3-14)19-26-25-18-10-1-13(11-24)12-27(18)19/h1-10,12H.
What are the key properties of 3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile?
3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile has a molecular weight of 380.33 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile is sourced from PubChem (CID 12009977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).