3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one

C12H12N4O2 — CID 136832021

IUPAC3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C(c1n[nH]c(=O)[nH]1)N1CCc2ccccc2C1
InChIInChI=1S/C12H12N4O2/c17-11(10-13-12(18)15-14-10)16-6-5-8-3-1-2-4-9(8)7-16/h1-4H,5-7H2,(H2,13,14,15,18)
InChIKeyRDOLUGTZDNLMPK-UHFFFAOYSA-N
MW244.25 g/mol
LogP0.30
Rot. Bonds1

About 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one

3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136832021) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136832021
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C(c1n[nH]c(=O)[nH]1)N1CCc2ccccc2C1
InChIInChI=1S/C12H12N4O2/c17-11(10-13-12(18)15-14-10)16-6-5-8-3-1-2-4-9(8)7-16/h1-4H,5-7H2,(H2,13,14,15,18)
InChIKeyRDOLUGTZDNLMPK-UHFFFAOYSA-N
XLogP0.30
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3-amino-1H-1,2,4-triazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 62806978
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-1H-pyrazol-3-yl)methanone
CID 20918269
3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 110852429
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2H-triazol-4-yl)methanone
CID 110691665
3,4-dihydro-1H-isoquinolin-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 7694246
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-hydroxy-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 167390272
3,4-dihydro-1H-isoquinolin-2-yl-(2-fluorophenyl)methanone
CID 669198
(2,6-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 890837
3,4-dihydro-1H-isoquinolin-2-yl(pyridazin-3-yl)methanone
CID 110852369
6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylpyridazin-3-one
CID 42443203
3,4-dihydro-1H-isoquinolin-2-yl-(3,5-dimethyl-1H-indol-2-yl)methanone
CID 84578712
(3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3479388

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 136832021) is 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one is O=C(c1n[nH]c(=O)[nH]1)N1CCc2ccccc2C1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is RDOLUGTZDNLMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c17-11(10-13-12(18)15-14-10)16-6-5-8-3-1-2-4-9(8)7-16/h1-4H,5-7H2,(H2,13,14,15,18).
What are the key properties of 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 244.25 g/mol, XLogP of 0.30, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136832021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).