7-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one

C19H15F3N6O — CID 134512472

IUPAC7-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one
SMILESCn1nc2c(-c3cc(N)ccc3Nc3c(F)cc(F)cc3F)cn(C)c(=O)c2n1
InChIInChI=1S/C19H15F3N6O/c1-27-8-12(16-18(19(27)29)26-28(2)25-16)11-7-10(23)3-4-15(11)24-17-13(21)5-9(20)6-14(17)22/h3-8,24H,23H2,1-2H3
InChIKeyMPPKGLMLHOKKJB-UHFFFAOYSA-N
MW400.36 g/mol
LogP3.08
Rot. Bonds3

About 7-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one

7-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one (PubChem CID 134512472) has the molecular formula C19H15F3N6O and a molecular weight of 400.36 g/mol. Its IUPAC name is 7-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name7-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one
PubChem CID134512472
Molecular FormulaC19H15F3N6O
Molecular Weight400.36 g/mol
Exact Mass400.13
IUPAC Name7-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one
SMILESCn1nc2c(-c3cc(N)ccc3Nc3c(F)cc(F)cc3F)cn(C)c(=O)c2n1
InChIInChI=1S/C19H15F3N6O/c1-27-8-12(16-18(19(27)29)26-28(2)25-16)11-7-10(23)3-4-15(11)24-17-13(21)5-9(20)6-14(17)22/h3-8,24H,23H2,1-2H3
InChIKeyMPPKGLMLHOKKJB-UHFFFAOYSA-N
XLogP3.08
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one?
The IUPAC name of 7-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one (CID 134512472) is 7-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one.
What is the SMILES notation for 7-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one?
The canonical SMILES for 7-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one is Cn1nc2c(-c3cc(N)ccc3Nc3c(F)cc(F)cc3F)cn(C)c(=O)c2n1.
What is the InChIKey of 7-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one?
The InChIKey is MPPKGLMLHOKKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O/c1-27-8-12(16-18(19(27)29)26-28(2)25-16)11-7-10(23)3-4-15(11)24-17-13(21)5-9(20)6-14(17)22/h3-8,24H,23H2,1-2H3.
What are the key properties of 7-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one?
7-[5-amino-2-(2,4,6-trifluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one has a molecular weight of 400.36 g/mol, XLogP of 3.08, 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-(2,4,6-trifluoroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one is sourced from PubChem (CID 134512472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).