5-amino-8-chloro-7-(3,5-dimethyltriazol-4-yl)-3,4-dihydro-2H-isoquinolin-1-one

C13H14ClN5O — CID 86723829

IUPAC5-amino-8-chloro-7-(3,5-dimethyltriazol-4-yl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1nnn(C)c1-c1cc(N)c2c(c1Cl)C(=O)NCC2
InChIInChI=1S/C13H14ClN5O/c1-6-12(19(2)18-17-6)8-5-9(15)7-3-4-16-13(20)10(7)11(8)14/h5H,3-4,15H2,1-2H3,(H,16,20)
InChIKeyRLADEACUWMVDRG-UHFFFAOYSA-N
MW291.74 g/mol
LogP1.31
Rot. Bonds1

About 5-amino-8-chloro-7-(3,5-dimethyltriazol-4-yl)-3,4-dihydro-2H-isoquinolin-1-one

5-amino-8-chloro-7-(3,5-dimethyltriazol-4-yl)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 86723829) has the molecular formula C13H14ClN5O and a molecular weight of 291.74 g/mol. Its IUPAC name is 5-amino-8-chloro-7-(3,5-dimethyltriazol-4-yl)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-amino-8-chloro-7-(3,5-dimethyltriazol-4-yl)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID86723829
Molecular FormulaC13H14ClN5O
Molecular Weight291.74 g/mol
Exact Mass291.09
IUPAC Name5-amino-8-chloro-7-(3,5-dimethyltriazol-4-yl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1nnn(C)c1-c1cc(N)c2c(c1Cl)C(=O)NCC2
InChIInChI=1S/C13H14ClN5O/c1-6-12(19(2)18-17-6)8-5-9(15)7-3-4-16-13(20)10(7)11(8)14/h5H,3-4,15H2,1-2H3,(H,16,20)
InChIKeyRLADEACUWMVDRG-UHFFFAOYSA-N
XLogP1.31
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 51.31
H-Bond Donors ≤ 52
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 5-amino-8-chloro-7-(3,5-dimethyltriazol-4-yl)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 5-amino-8-chloro-7-(3,5-dimethyltriazol-4-yl)-3,4-dihydro-2H-isoquinolin-1-one (CID 86723829) is 5-amino-8-chloro-7-(3,5-dimethyltriazol-4-yl)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 5-amino-8-chloro-7-(3,5-dimethyltriazol-4-yl)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 5-amino-8-chloro-7-(3,5-dimethyltriazol-4-yl)-3,4-dihydro-2H-isoquinolin-1-one is Cc1nnn(C)c1-c1cc(N)c2c(c1Cl)C(=O)NCC2.
What is the InChIKey of 5-amino-8-chloro-7-(3,5-dimethyltriazol-4-yl)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is RLADEACUWMVDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O/c1-6-12(19(2)18-17-6)8-5-9(15)7-3-4-16-13(20)10(7)11(8)14/h5H,3-4,15H2,1-2H3,(H,16,20).
What are the key properties of 5-amino-8-chloro-7-(3,5-dimethyltriazol-4-yl)-3,4-dihydro-2H-isoquinolin-1-one?
5-amino-8-chloro-7-(3,5-dimethyltriazol-4-yl)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 291.74 g/mol, XLogP of 1.31, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-chloro-7-(3,5-dimethyltriazol-4-yl)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 86723829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).