3-ethylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C19H22N4OS — CID 136938747

IUPAC3-ethylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=NC2C2CC=C(C)CC2)C(=O)N1
InChIInChI=1S/C19H22N4OS/c1-3-25-19-21-18(24)16-14-6-4-5-7-15(14)20-17(23(16)22-19)13-10-8-12(2)9-11-13/h4-8,13,17H,3,9-11H2,1-2H3,(H,21,22,24)
InChIKeyWGXPGUYGHXYXEB-UHFFFAOYSA-N
MW354.48 g/mol
LogP1.96
Rot. Bonds2

About 3-ethylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

3-ethylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938747) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 3-ethylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-ethylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938747
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name3-ethylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=NC2C2CC=C(C)CC2)C(=O)N1
InChIInChI=1S/C19H22N4OS/c1-3-25-19-21-18(24)16-14-6-4-5-7-15(14)20-17(23(16)22-19)13-10-8-12(2)9-11-13/h4-8,13,17H,3,9-11H2,1-2H3,(H,21,22,24)
InChIKeyWGXPGUYGHXYXEB-UHFFFAOYSA-N
XLogP1.96
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-ethylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938747) is 3-ethylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-ethylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-ethylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCSC1=NN2C(=c3ccccc3=NC2C2CC=C(C)CC2)C(=O)N1.
What is the InChIKey of 3-ethylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is WGXPGUYGHXYXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-3-25-19-21-18(24)16-14-6-4-5-7-15(14)20-17(23(16)22-19)13-10-8-12(2)9-11-13/h4-8,13,17H,3,9-11H2,1-2H3,(H,21,22,24).
What are the key properties of 3-ethylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-ethylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 354.48 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).