6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C18H14N4O3S — CID 136939248

IUPAC6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3ccccc3=NC2c2ccc3c(c2)OCO3)C(=O)N1
InChIInChI=1S/C18H14N4O3S/c1-26-18-20-17(23)15-11-4-2-3-5-12(11)19-16(22(15)21-18)10-6-7-13-14(8-10)25-9-24-13/h2-8,16H,9H2,1H3,(H,20,21,23)
InChIKeyWWIUDTTZBKANGI-UHFFFAOYSA-N
MW366.40 g/mol
LogP0.92
Rot. Bonds1

About 6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939248) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939248
Molecular FormulaC18H14N4O3S
Molecular Weight366.40 g/mol
Exact Mass366.08
IUPAC Name6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3ccccc3=NC2c2ccc3c(c2)OCO3)C(=O)N1
InChIInChI=1S/C18H14N4O3S/c1-26-18-20-17(23)15-11-4-2-3-5-12(11)19-16(22(15)21-18)10-6-7-13-14(8-10)25-9-24-13/h2-8,16H,9H2,1H3,(H,20,21,23)
InChIKeyWWIUDTTZBKANGI-UHFFFAOYSA-N
XLogP0.92
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(6R)-6-(1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235504
6-(1,3-benzodioxol-5-yl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940503
6-(1,3-benzodioxol-5-yl)-3-[(4-chlorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939710
6-(4-bromophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939081
(6R)-6-(4-ethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236376
(6R)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237721
(6S)-6-(6-bromo-1,3-benzodioxol-5-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237720
6-(6-bromo-1,3-benzodioxol-5-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940805
6-(6-bromo-1,3-benzodioxol-5-yl)-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939741
3-methylsulfanyl-6-(3-prop-2-enoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939472
3-ethylsulfanyl-6-(3-fluorophenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939628
(6R)-6-(4-methoxynaphthalen-1-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235704

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939248) is 6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CSC1=NN2C(=c3ccccc3=NC2c2ccc3c(c2)OCO3)C(=O)N1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is WWIUDTTZBKANGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S/c1-26-18-20-17(23)15-11-4-2-3-5-12(11)19-16(22(15)21-18)10-6-7-13-14(8-10)25-9-24-13/h2-8,16H,9H2,1H3,(H,20,21,23).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 366.40 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).