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

C19H17ClN6O — CID 134512570

IUPAC7-[5-amino-2-(4-chloroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one
SMILESCn1nc2c(-c3cc(N)ccc3Nc3ccc(Cl)cc3)cn(C)c(=O)c2n1
InChIInChI=1S/C19H17ClN6O/c1-25-10-15(17-18(19(25)27)24-26(2)23-17)14-9-12(21)5-8-16(14)22-13-6-3-11(20)4-7-13/h3-10,22H,21H2,1-2H3
InChIKeyRDEWOZJIHCETFG-UHFFFAOYSA-N
MW380.84 g/mol
LogP3.31
Rot. Bonds3

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

7-[5-amino-2-(4-chloroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one (PubChem CID 134512570) has the molecular formula C19H17ClN6O and a molecular weight of 380.84 g/mol. Its IUPAC name is 7-[5-amino-2-(4-chloroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name7-[5-amino-2-(4-chloroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one
PubChem CID134512570
Molecular FormulaC19H17ClN6O
Molecular Weight380.84 g/mol
Exact Mass380.12
IUPAC Name7-[5-amino-2-(4-chloroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one
SMILESCn1nc2c(-c3cc(N)ccc3Nc3ccc(Cl)cc3)cn(C)c(=O)c2n1
InChIInChI=1S/C19H17ClN6O/c1-25-10-15(17-18(19(25)27)24-26(2)23-17)14-9-12(21)5-8-16(14)22-13-6-3-11(20)4-7-13/h3-10,22H,21H2,1-2H3
InChIKeyRDEWOZJIHCETFG-UHFFFAOYSA-N
XLogP3.31
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.31
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-(4-chloroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one?
The IUPAC name of 7-[5-amino-2-(4-chloroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one (CID 134512570) is 7-[5-amino-2-(4-chloroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one.
What is the SMILES notation for 7-[5-amino-2-(4-chloroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one?
The canonical SMILES for 7-[5-amino-2-(4-chloroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one is Cn1nc2c(-c3cc(N)ccc3Nc3ccc(Cl)cc3)cn(C)c(=O)c2n1.
What is the InChIKey of 7-[5-amino-2-(4-chloroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one?
The InChIKey is RDEWOZJIHCETFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O/c1-25-10-15(17-18(19(25)27)24-26(2)23-17)14-9-12(21)5-8-16(14)22-13-6-3-11(20)4-7-13/h3-10,22H,21H2,1-2H3.
What are the key properties of 7-[5-amino-2-(4-chloroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one?
7-[5-amino-2-(4-chloroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one has a molecular weight of 380.84 g/mol, XLogP of 3.31, 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-(4-chloroanilino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one is sourced from PubChem (CID 134512570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).