3-hexylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C20H22N4OS2 — CID 136939058

IUPAC3-hexylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=NC2c2ccsc2)C(=O)N1
InChIInChI=1S/C20H22N4OS2/c1-2-3-4-7-11-27-20-22-19(25)17-15-8-5-6-9-16(15)21-18(24(17)23-20)14-10-12-26-13-14/h5-6,8-10,12-13,18H,2-4,7,11H2,1H3,(H,22,23,25)
InChIKeyDXGPFUBFPMALKR-UHFFFAOYSA-N
MW398.56 g/mol
LogP3.20
Rot. Bonds6

About 3-hexylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

3-hexylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939058) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is 3-hexylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-hexylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939058
Molecular FormulaC20H22N4OS2
Molecular Weight398.56 g/mol
Exact Mass398.12
IUPAC Name3-hexylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=NC2c2ccsc2)C(=O)N1
InChIInChI=1S/C20H22N4OS2/c1-2-3-4-7-11-27-20-22-19(25)17-15-8-5-6-9-16(15)21-18(24(17)23-20)14-10-12-26-13-14/h5-6,8-10,12-13,18H,2-4,7,11H2,1H3,(H,22,23,25)
InChIKeyDXGPFUBFPMALKR-UHFFFAOYSA-N
XLogP3.20
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-hexylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939058) is 3-hexylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-hexylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-hexylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCCSC1=NN2C(=c3ccccc3=NC2c2ccsc2)C(=O)N1.
What is the InChIKey of 3-hexylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is DXGPFUBFPMALKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS2/c1-2-3-4-7-11-27-20-22-19(25)17-15-8-5-6-9-16(15)21-18(24(17)23-20)14-10-12-26-13-14/h5-6,8-10,12-13,18H,2-4,7,11H2,1H3,(H,22,23,25).
What are the key properties of 3-hexylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-hexylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 398.56 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).