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

C20H24N4OS — CID 136939640

IUPAC6-(4-methylcyclohex-3-en-1-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=NC2C2CC=C(C)CC2)C(=O)N1
InChIInChI=1S/C20H24N4OS/c1-3-12-26-20-22-19(25)17-15-6-4-5-7-16(15)21-18(24(17)23-20)14-10-8-13(2)9-11-14/h4-8,14,18H,3,9-12H2,1-2H3,(H,22,23,25)
InChIKeyJTAHOVAFONTZCS-UHFFFAOYSA-N
MW368.51 g/mol
LogP2.35
Rot. Bonds3

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

6-(4-methylcyclohex-3-en-1-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939640) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is 6-(4-methylcyclohex-3-en-1-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(4-methylcyclohex-3-en-1-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939640
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC Name6-(4-methylcyclohex-3-en-1-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=NC2C2CC=C(C)CC2)C(=O)N1
InChIInChI=1S/C20H24N4OS/c1-3-12-26-20-22-19(25)17-15-6-4-5-7-16(15)21-18(24(17)23-20)14-10-8-13(2)9-11-14/h4-8,14,18H,3,9-12H2,1-2H3,(H,22,23,25)
InChIKeyJTAHOVAFONTZCS-UHFFFAOYSA-N
XLogP2.35
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 52.35
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 6-(4-methylcyclohex-3-en-1-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(4-methylcyclohex-3-en-1-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939640) is 6-(4-methylcyclohex-3-en-1-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(4-methylcyclohex-3-en-1-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(4-methylcyclohex-3-en-1-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCSC1=NN2C(=c3ccccc3=NC2C2CC=C(C)CC2)C(=O)N1.
What is the InChIKey of 6-(4-methylcyclohex-3-en-1-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is JTAHOVAFONTZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS/c1-3-12-26-20-22-19(25)17-15-6-4-5-7-16(15)21-18(24(17)23-20)14-10-8-13(2)9-11-14/h4-8,14,18H,3,9-12H2,1-2H3,(H,22,23,25).
What are the key properties of 6-(4-methylcyclohex-3-en-1-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(4-methylcyclohex-3-en-1-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 368.51 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylcyclohex-3-en-1-yl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).