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

C17H20N6O — CID 134512475

IUPAC7-[5-amino-2-(cyclopropylmethylamino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one
SMILESCn1nc2c(-c3cc(N)ccc3NCC3CC3)cn(C)c(=O)c2n1
InChIInChI=1S/C17H20N6O/c1-22-9-13(15-16(17(22)24)21-23(2)20-15)12-7-11(18)5-6-14(12)19-8-10-3-4-10/h5-7,9-10,19H,3-4,8,18H2,1-2H3
InChIKeyONTUDONPCXUYDY-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.74
Rot. Bonds4

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

7-[5-amino-2-(cyclopropylmethylamino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one (PubChem CID 134512475) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 7-[5-amino-2-(cyclopropylmethylamino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name7-[5-amino-2-(cyclopropylmethylamino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one
PubChem CID134512475
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name7-[5-amino-2-(cyclopropylmethylamino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one
SMILESCn1nc2c(-c3cc(N)ccc3NCC3CC3)cn(C)c(=O)c2n1
InChIInChI=1S/C17H20N6O/c1-22-9-13(15-16(17(22)24)21-23(2)20-15)12-7-11(18)5-6-14(12)19-8-10-3-4-10/h5-7,9-10,19H,3-4,8,18H2,1-2H3
InChIKeyONTUDONPCXUYDY-UHFFFAOYSA-N
XLogP1.74
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.74
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-(cyclopropylmethylamino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one?
The IUPAC name of 7-[5-amino-2-(cyclopropylmethylamino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one (CID 134512475) is 7-[5-amino-2-(cyclopropylmethylamino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one.
What is the SMILES notation for 7-[5-amino-2-(cyclopropylmethylamino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one?
The canonical SMILES for 7-[5-amino-2-(cyclopropylmethylamino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one is Cn1nc2c(-c3cc(N)ccc3NCC3CC3)cn(C)c(=O)c2n1.
What is the InChIKey of 7-[5-amino-2-(cyclopropylmethylamino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one?
The InChIKey is ONTUDONPCXUYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O/c1-22-9-13(15-16(17(22)24)21-23(2)20-15)12-7-11(18)5-6-14(12)19-8-10-3-4-10/h5-7,9-10,19H,3-4,8,18H2,1-2H3.
What are the key properties of 7-[5-amino-2-(cyclopropylmethylamino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one?
7-[5-amino-2-(cyclopropylmethylamino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one has a molecular weight of 324.39 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-amino-2-(cyclopropylmethylamino)phenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one is sourced from PubChem (CID 134512475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).