4-(2,4-difluorophenoxy)-3-(8-fluoro-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)aniline

C19H13F3N4O — CID 134516562

IUPAC4-(2,4-difluorophenoxy)-3-(8-fluoro-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)aniline
SMILESCc1nnc2c(F)cc(-c3cc(N)ccc3Oc3ccc(F)cc3F)cn12
InChIInChI=1S/C19H13F3N4O/c1-10-24-25-19-16(22)6-11(9-26(10)19)14-8-13(23)3-5-17(14)27-18-4-2-12(20)7-15(18)21/h2-9H,23H2,1H3
InChIKeyADAPZICNMKRVSI-UHFFFAOYSA-N
MW370.33 g/mol
LogP4.50
Rot. Bonds3

About 4-(2,4-difluorophenoxy)-3-(8-fluoro-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)aniline

4-(2,4-difluorophenoxy)-3-(8-fluoro-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)aniline (PubChem CID 134516562) has the molecular formula C19H13F3N4O and a molecular weight of 370.33 g/mol. Its IUPAC name is 4-(2,4-difluorophenoxy)-3-(8-fluoro-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)aniline.

Molecular Properties

Compound Name4-(2,4-difluorophenoxy)-3-(8-fluoro-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)aniline
PubChem CID134516562
Molecular FormulaC19H13F3N4O
Molecular Weight370.33 g/mol
Exact Mass370.10
IUPAC Name4-(2,4-difluorophenoxy)-3-(8-fluoro-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)aniline
SMILESCc1nnc2c(F)cc(-c3cc(N)ccc3Oc3ccc(F)cc3F)cn12
InChIInChI=1S/C19H13F3N4O/c1-10-24-25-19-16(22)6-11(9-26(10)19)14-8-13(23)3-5-17(14)27-18-4-2-12(20)7-15(18)21/h2-9H,23H2,1H3
InChIKeyADAPZICNMKRVSI-UHFFFAOYSA-N
XLogP4.50
TPSA65.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenoxy)-3-(8-fluoro-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)aniline?
The IUPAC name of 4-(2,4-difluorophenoxy)-3-(8-fluoro-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)aniline (CID 134516562) is 4-(2,4-difluorophenoxy)-3-(8-fluoro-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)aniline.
What is the SMILES notation for 4-(2,4-difluorophenoxy)-3-(8-fluoro-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)aniline?
The canonical SMILES for 4-(2,4-difluorophenoxy)-3-(8-fluoro-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)aniline is Cc1nnc2c(F)cc(-c3cc(N)ccc3Oc3ccc(F)cc3F)cn12.
What is the InChIKey of 4-(2,4-difluorophenoxy)-3-(8-fluoro-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)aniline?
The InChIKey is ADAPZICNMKRVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O/c1-10-24-25-19-16(22)6-11(9-26(10)19)14-8-13(23)3-5-17(14)27-18-4-2-12(20)7-15(18)21/h2-9H,23H2,1H3.
What are the key properties of 4-(2,4-difluorophenoxy)-3-(8-fluoro-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)aniline?
4-(2,4-difluorophenoxy)-3-(8-fluoro-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)aniline has a molecular weight of 370.33 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenoxy)-3-(8-fluoro-3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)aniline is sourced from PubChem (CID 134516562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).