6-[6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C26H32N4OS — CID 136939206

IUPAC6-[6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC2C2CC=C(CCC=C(C)C)CC2C)C(=O)N1
InChIInChI=1S/C26H32N4OS/c1-5-15-32-26-28-25(31)23-21-11-6-7-12-22(21)27-24(30(23)29-26)20-14-13-19(16-18(20)4)10-8-9-17(2)3/h5-7,9,11-13,18,20,24H,1,8,10,14-16H2,2-4H3,(H,28,29,31)
InChIKeySTOHOMTWMVJZFT-UHFFFAOYSA-N
MW448.64 g/mol
LogP4.09
Rot. Bonds6

About 6-[6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-[6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939206) has the molecular formula C26H32N4OS and a molecular weight of 448.64 g/mol. Its IUPAC name is 6-[6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-[6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939206
Molecular FormulaC26H32N4OS
Molecular Weight448.64 g/mol
Exact Mass448.23
IUPAC Name6-[6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC2C2CC=C(CCC=C(C)C)CC2C)C(=O)N1
InChIInChI=1S/C26H32N4OS/c1-5-15-32-26-28-25(31)23-21-11-6-7-12-22(21)27-24(30(23)29-26)20-14-13-19(16-18(20)4)10-8-9-17(2)3/h5-7,9,11-13,18,20,24H,1,8,10,14-16H2,2-4H3,(H,28,29,31)
InChIKeySTOHOMTWMVJZFT-UHFFFAOYSA-N
XLogP4.09
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-[6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939206) is 6-[6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-[6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-[6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C=CCSC1=NN2C(=c3ccccc3=NC2C2CC=C(CCC=C(C)C)CC2C)C(=O)N1.
What is the InChIKey of 6-[6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is STOHOMTWMVJZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4OS/c1-5-15-32-26-28-25(31)23-21-11-6-7-12-22(21)27-24(30(23)29-26)20-14-13-19(16-18(20)4)10-8-9-17(2)3/h5-7,9,11-13,18,20,24H,1,8,10,14-16H2,2-4H3,(H,28,29,31).
What are the key properties of 6-[6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-[6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 448.64 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).