3-(cyclopropylmethyl)-7-[1-(3,5-difluorophenoxy)ethenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

C19H14F5N3O — CID 162566979

IUPAC3-(cyclopropylmethyl)-7-[1-(3,5-difluorophenoxy)ethenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESC=C(Oc1cc(F)cc(F)c1)c1ccn2c(CC3CC3)nnc2c1C(F)(F)F
InChIInChI=1S/C19H14F5N3O/c1-10(28-14-8-12(20)7-13(21)9-14)15-4-5-27-16(6-11-2-3-11)25-26-18(27)17(15)19(22,23)24/h4-5,7-9,11H,1-3,6H2
InChIKeyPAKMPYGUUILFHB-UHFFFAOYSA-N
MW395.33 g/mol
LogP5.03
Rot. Bonds5

About 3-(cyclopropylmethyl)-7-[1-(3,5-difluorophenoxy)ethenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine

3-(cyclopropylmethyl)-7-[1-(3,5-difluorophenoxy)ethenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 162566979) has the molecular formula C19H14F5N3O and a molecular weight of 395.33 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-7-[1-(3,5-difluorophenoxy)ethenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-7-[1-(3,5-difluorophenoxy)ethenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID162566979
Molecular FormulaC19H14F5N3O
Molecular Weight395.33 g/mol
Exact Mass395.11
IUPAC Name3-(cyclopropylmethyl)-7-[1-(3,5-difluorophenoxy)ethenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESC=C(Oc1cc(F)cc(F)c1)c1ccn2c(CC3CC3)nnc2c1C(F)(F)F
InChIInChI=1S/C19H14F5N3O/c1-10(28-14-8-12(20)7-13(21)9-14)15-4-5-27-16(6-11-2-3-11)25-26-18(27)17(15)19(22,23)24/h4-5,7-9,11H,1-3,6H2
InChIKeyPAKMPYGUUILFHB-UHFFFAOYSA-N
XLogP5.03
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.33
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-7-[1-(3,5-difluorophenoxy)ethenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(cyclopropylmethyl)-7-[1-(3,5-difluorophenoxy)ethenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 162566979) is 3-(cyclopropylmethyl)-7-[1-(3,5-difluorophenoxy)ethenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(cyclopropylmethyl)-7-[1-(3,5-difluorophenoxy)ethenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(cyclopropylmethyl)-7-[1-(3,5-difluorophenoxy)ethenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is C=C(Oc1cc(F)cc(F)c1)c1ccn2c(CC3CC3)nnc2c1C(F)(F)F.
What is the InChIKey of 3-(cyclopropylmethyl)-7-[1-(3,5-difluorophenoxy)ethenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is PAKMPYGUUILFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F5N3O/c1-10(28-14-8-12(20)7-13(21)9-14)15-4-5-27-16(6-11-2-3-11)25-26-18(27)17(15)19(22,23)24/h4-5,7-9,11H,1-3,6H2.
What are the key properties of 3-(cyclopropylmethyl)-7-[1-(3,5-difluorophenoxy)ethenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
3-(cyclopropylmethyl)-7-[1-(3,5-difluorophenoxy)ethenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 395.33 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-7-[1-(3,5-difluorophenoxy)ethenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 162566979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).