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

C19H18N4O3S — CID 135810823

IUPAC6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc(C2N=c3ccccc3=C3C(=O)NC(SC)=NN32)cc1OC
InChIInChI=1S/C19H18N4O3S/c1-25-14-9-8-11(10-15(14)26-2)17-20-13-7-5-4-6-12(13)16-18(24)21-19(27-3)22-23(16)17/h4-10,17H,1-3H3,(H,21,22,24)
InChIKeySWQHCHNNCXZSFB-UHFFFAOYSA-N
MW382.45 g/mol
LogP1.21
Rot. Bonds3

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

6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 135810823) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID135810823
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCOc1ccc(C2N=c3ccccc3=C3C(=O)NC(SC)=NN32)cc1OC
InChIInChI=1S/C19H18N4O3S/c1-25-14-9-8-11(10-15(14)26-2)17-20-13-7-5-4-6-12(13)16-18(24)21-19(27-3)22-23(16)17/h4-10,17H,1-3H3,(H,21,22,24)
InChIKeySWQHCHNNCXZSFB-UHFFFAOYSA-N
XLogP1.21
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 135810823) is 6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is COc1ccc(C2N=c3ccccc3=C3C(=O)NC(SC)=NN32)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is SWQHCHNNCXZSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-25-14-9-8-11(10-15(14)26-2)17-20-13-7-5-4-6-12(13)16-18(24)21-19(27-3)22-23(16)17/h4-10,17H,1-3H3,(H,21,22,24).
What are the key properties of 6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 382.45 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 135810823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).