3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-3-methylsulfanyl-2,4-dihydro-1,2,4-triazin-5-one

C14H18N4OS — CID 2793634

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-3-methylsulfanyl-2,4-dihydro-1,2,4-triazin-5-one
SMILESCSC1(N2CCc3ccccc3C2)NN=C(C)C(=O)N1
InChIInChI=1S/C14H18N4OS/c1-10-13(19)15-14(20-2,17-16-10)18-8-7-11-5-3-4-6-12(11)9-18/h3-6,17H,7-9H2,1-2H3,(H,15,19)
InChIKeyCDQRYJMYVQBPKM-UHFFFAOYSA-N
MW290.39 g/mol
LogP1.11
Rot. Bonds2

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-3-methylsulfanyl-2,4-dihydro-1,2,4-triazin-5-one

3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-3-methylsulfanyl-2,4-dihydro-1,2,4-triazin-5-one (PubChem CID 2793634) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-3-methylsulfanyl-2,4-dihydro-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-3-methylsulfanyl-2,4-dihydro-1,2,4-triazin-5-one
PubChem CID2793634
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-3-methylsulfanyl-2,4-dihydro-1,2,4-triazin-5-one
SMILESCSC1(N2CCc3ccccc3C2)NN=C(C)C(=O)N1
InChIInChI=1S/C14H18N4OS/c1-10-13(19)15-14(20-2,17-16-10)18-8-7-11-5-3-4-6-12(11)9-18/h3-6,17H,7-9H2,1-2H3,(H,15,19)
InChIKeyCDQRYJMYVQBPKM-UHFFFAOYSA-N
XLogP1.11
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-3-methylsulfanyl-2,4-dihydro-1,2,4-triazin-5-one?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-3-methylsulfanyl-2,4-dihydro-1,2,4-triazin-5-one (CID 2793634) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-3-methylsulfanyl-2,4-dihydro-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-3-methylsulfanyl-2,4-dihydro-1,2,4-triazin-5-one?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-3-methylsulfanyl-2,4-dihydro-1,2,4-triazin-5-one is CSC1(N2CCc3ccccc3C2)NN=C(C)C(=O)N1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-3-methylsulfanyl-2,4-dihydro-1,2,4-triazin-5-one?
The InChIKey is CDQRYJMYVQBPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-10-13(19)15-14(20-2,17-16-10)18-8-7-11-5-3-4-6-12(11)9-18/h3-6,17H,7-9H2,1-2H3,(H,15,19).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-3-methylsulfanyl-2,4-dihydro-1,2,4-triazin-5-one?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-3-methylsulfanyl-2,4-dihydro-1,2,4-triazin-5-one has a molecular weight of 290.39 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-3-methylsulfanyl-2,4-dihydro-1,2,4-triazin-5-one is sourced from PubChem (CID 2793634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).