7-[5-amino-2-(2,4-difluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one

C19H16F2N6O — CID 142346140

IUPAC7-[5-amino-2-(2,4-difluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one
SMILESCn1nc2c(-c3cc(N)ccc3Nc3ccc(F)cc3F)cn(C)c(=O)c2n1
InChIInChI=1S/C19H16F2N6O/c1-26-9-13(17-18(19(26)28)25-27(2)24-17)12-8-11(22)4-6-15(12)23-16-5-3-10(20)7-14(16)21/h3-9,23H,22H2,1-2H3
InChIKeyZBUQKPVTIXSYIE-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.94
Rot. Bonds3

About 7-[5-amino-2-(2,4-difluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one

7-[5-amino-2-(2,4-difluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one (PubChem CID 142346140) has the molecular formula C19H16F2N6O and a molecular weight of 382.37 g/mol. Its IUPAC name is 7-[5-amino-2-(2,4-difluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name7-[5-amino-2-(2,4-difluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one
PubChem CID142346140
Molecular FormulaC19H16F2N6O
Molecular Weight382.37 g/mol
Exact Mass382.14
IUPAC Name7-[5-amino-2-(2,4-difluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one
SMILESCn1nc2c(-c3cc(N)ccc3Nc3ccc(F)cc3F)cn(C)c(=O)c2n1
InChIInChI=1S/C19H16F2N6O/c1-26-9-13(17-18(19(26)28)25-27(2)24-17)12-8-11(22)4-6-15(12)23-16-5-3-10(20)7-14(16)21/h3-9,23H,22H2,1-2H3
InChIKeyZBUQKPVTIXSYIE-UHFFFAOYSA-N
XLogP2.94
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[5-amino-2-(2,4-difluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one?
The IUPAC name of 7-[5-amino-2-(2,4-difluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one (CID 142346140) is 7-[5-amino-2-(2,4-difluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one.
What is the SMILES notation for 7-[5-amino-2-(2,4-difluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one?
The canonical SMILES for 7-[5-amino-2-(2,4-difluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one is Cn1nc2c(-c3cc(N)ccc3Nc3ccc(F)cc3F)cn(C)c(=O)c2n1.
What is the InChIKey of 7-[5-amino-2-(2,4-difluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one?
The InChIKey is ZBUQKPVTIXSYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6O/c1-26-9-13(17-18(19(26)28)25-27(2)24-17)12-8-11(22)4-6-15(12)23-16-5-3-10(20)7-14(16)21/h3-9,23H,22H2,1-2H3.
What are the key properties of 7-[5-amino-2-(2,4-difluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one?
7-[5-amino-2-(2,4-difluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one has a molecular weight of 382.37 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-amino-2-(2,4-difluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one is sourced from PubChem (CID 142346140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).