6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C17H22N4OS — CID 136939076

IUPAC6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3ccccc3=NC2CC)C(=O)N1
InChIInChI=1S/C17H22N4OS/c1-3-5-8-11-23-17-19-16(22)15-12-9-6-7-10-13(12)18-14(4-2)21(15)20-17/h6-7,9-10,14H,3-5,8,11H2,1-2H3,(H,19,20,22)
InChIKeyXAMSSUDBXPEPJX-UHFFFAOYSA-N
MW330.46 g/mol
LogP1.79
Rot. Bonds5

About 6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939076) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939076
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3ccccc3=NC2CC)C(=O)N1
InChIInChI=1S/C17H22N4OS/c1-3-5-8-11-23-17-19-16(22)15-12-9-6-7-10-13(12)18-14(4-2)21(15)20-17/h6-7,9-10,14H,3-5,8,11H2,1-2H3,(H,19,20,22)
InChIKeyXAMSSUDBXPEPJX-UHFFFAOYSA-N
XLogP1.79
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

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Related Compounds

6-Methyl-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136270983
6-(4,6-Dimethylcyclohex-3-en-1-yl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136938746
3-Ethylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136938747
3-ethylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136938756
6,6-dimethyl-3-methylsulfanyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136938779
3-ethylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one
CID 136938780
3-hexylsulfanylspiro[2H-[1,2,4]triazino[1,6-c]quinazoline-6,1'-cyclohexane]-1-one
CID 136938802
3-hexylsulfanyl-6,6-dimethyl-2H-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136938819
3-Hexylsulfanyl-6-(4-methylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136938870
6-(4,6-Dimethylcyclohex-3-en-1-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136938871
3-Hexylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136938873
10-Bromo-3-ethylsulfanyl-6-methyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136938907

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939076) is 6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCSC1=NN2C(=c3ccccc3=NC2CC)C(=O)N1.
What is the InChIKey of 6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is XAMSSUDBXPEPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-3-5-8-11-23-17-19-16(22)15-12-9-6-7-10-13(12)18-14(4-2)21(15)20-17/h6-7,9-10,14H,3-5,8,11H2,1-2H3,(H,19,20,22).
What are the key properties of 6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 330.46 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).