3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2H-isoquinolin-1-one

C11H8N4O2 — CID 137257118

IUPAC3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2H-isoquinolin-1-one
SMILESO=c1[nH]nc(-c2cc3ccccc3c(=O)[nH]2)[nH]1
InChIInChI=1S/C11H8N4O2/c16-10-7-4-2-1-3-6(7)5-8(12-10)9-13-11(17)15-14-9/h1-5H,(H,12,16)(H2,13,14,15,17)
InChIKeyBDYNOVFVYWKYOP-UHFFFAOYSA-N
MW228.21 g/mol
LogP0.61
Rot. Bonds1

About 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2H-isoquinolin-1-one

3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2H-isoquinolin-1-one (PubChem CID 137257118) has the molecular formula C11H8N4O2 and a molecular weight of 228.21 g/mol. Its IUPAC name is 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2H-isoquinolin-1-one
PubChem CID137257118
Molecular FormulaC11H8N4O2
Molecular Weight228.21 g/mol
Exact Mass228.06
IUPAC Name3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2H-isoquinolin-1-one
SMILESO=c1[nH]nc(-c2cc3ccccc3c(=O)[nH]2)[nH]1
InChIInChI=1S/C11H8N4O2/c16-10-7-4-2-1-3-6(7)5-8(12-10)9-13-11(17)15-14-9/h1-5H,(H,12,16)(H2,13,14,15,17)
InChIKeyBDYNOVFVYWKYOP-UHFFFAOYSA-N
XLogP0.61
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-propan-2-yloxyisoquinolin-3-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 162415034
3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 22503463
4-(1-oxo-2H-isoquinolin-3-yl)benzoic acid
CID 82667154
3-(4-methylthiophen-2-yl)-2H-isoquinolin-1-one
CID 69181532
ethane;3-methyl-2H-isoquinolin-1-one
CID 144810835
3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-2H-isoquinolin-1-one;hydrochloride
CID 120852980
3-[1-[(3R)-pyrrolidin-3-yl]oxyisoquinolin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136596970
7-azatetracyclo[11.3.1.05,16.09,14]heptadeca-1(17),2,4,9,11,13,15-heptaene-6,8-dione
CID 173336202
3-[4-(1-methoxyethenyl)phenyl]-2H-isoquinolin-1-one
CID 123349936
1-oxo-2H-isoquinoline-3-sulfonamide
CID 54290067
3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2H-isoquinolin-1-one
CID 95763189
3-(propylamino)-2H-isoquinolin-1-one
CID 60922442

Frequently Asked Questions

What is the IUPAC name of 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2H-isoquinolin-1-one?
The IUPAC name of 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2H-isoquinolin-1-one (CID 137257118) is 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2H-isoquinolin-1-one?
The canonical SMILES for 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2H-isoquinolin-1-one is O=c1[nH]nc(-c2cc3ccccc3c(=O)[nH]2)[nH]1.
What is the InChIKey of 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2H-isoquinolin-1-one?
The InChIKey is BDYNOVFVYWKYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2/c16-10-7-4-2-1-3-6(7)5-8(12-10)9-13-11(17)15-14-9/h1-5H,(H,12,16)(H2,13,14,15,17).
What are the key properties of 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2H-isoquinolin-1-one?
3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2H-isoquinolin-1-one has a molecular weight of 228.21 g/mol, XLogP of 0.61, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2H-isoquinolin-1-one is sourced from PubChem (CID 137257118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).