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

C19H16F5N3O — CID 123979947

IUPAC3-(cyclopropylmethyl)-7-[1-(3,4-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(Oc1ccc(F)c(F)c1)c1ccn2c(CC3CC3)nnc2c1C(F)(F)F
InChIInChI=1S/C19H16F5N3O/c1-10(28-12-4-5-14(20)15(21)9-12)13-6-7-27-16(8-11-2-3-11)25-26-18(27)17(13)19(22,23)24/h4-7,9-11H,2-3,8H2,1H3
InChIKeyNWPUPDLQPDNLCC-UHFFFAOYSA-N
MW397.35 g/mol
LogP5.12
Rot. Bonds5

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

3-(cyclopropylmethyl)-7-[1-(3,4-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 123979947) has the molecular formula C19H16F5N3O and a molecular weight of 397.35 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-7-[1-(3,4-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-7-[1-(3,4-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID123979947
Molecular FormulaC19H16F5N3O
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC Name3-(cyclopropylmethyl)-7-[1-(3,4-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(Oc1ccc(F)c(F)c1)c1ccn2c(CC3CC3)nnc2c1C(F)(F)F
InChIInChI=1S/C19H16F5N3O/c1-10(28-12-4-5-14(20)15(21)9-12)13-6-7-27-16(8-11-2-3-11)25-26-18(27)17(13)19(22,23)24/h4-7,9-11H,2-3,8H2,1H3
InChIKeyNWPUPDLQPDNLCC-UHFFFAOYSA-N
XLogP5.12
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.35
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-7-[1-(3,4-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(cyclopropylmethyl)-7-[1-(3,4-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 123979947) is 3-(cyclopropylmethyl)-7-[1-(3,4-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(cyclopropylmethyl)-7-[1-(3,4-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(cyclopropylmethyl)-7-[1-(3,4-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is CC(Oc1ccc(F)c(F)c1)c1ccn2c(CC3CC3)nnc2c1C(F)(F)F.
What is the InChIKey of 3-(cyclopropylmethyl)-7-[1-(3,4-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is NWPUPDLQPDNLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5N3O/c1-10(28-12-4-5-14(20)15(21)9-12)13-6-7-27-16(8-11-2-3-11)25-26-18(27)17(13)19(22,23)24/h4-7,9-11H,2-3,8H2,1H3.
What are the key properties of 3-(cyclopropylmethyl)-7-[1-(3,4-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine?
3-(cyclopropylmethyl)-7-[1-(3,4-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 397.35 g/mol, XLogP of 5.12, 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-(3,4-difluorophenoxy)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 123979947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).