3-butylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C18H18N4O2S — CID 136939397

IUPAC3-butylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=NC2c2ccco2)C(=O)N1
InChIInChI=1S/C18H18N4O2S/c1-2-3-11-25-18-20-17(23)15-12-7-4-5-8-13(12)19-16(22(15)21-18)14-9-6-10-24-14/h4-10,16H,2-3,11H2,1H3,(H,20,21,23)
InChIKeyJCDKPMUZUNXPAL-UHFFFAOYSA-N
MW354.44 g/mol
LogP1.96
Rot. Bonds4

About 3-butylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

3-butylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939397) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 3-butylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-butylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939397
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name3-butylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=NC2c2ccco2)C(=O)N1
InChIInChI=1S/C18H18N4O2S/c1-2-3-11-25-18-20-17(23)15-12-7-4-5-8-13(12)19-16(22(15)21-18)14-9-6-10-24-14/h4-10,16H,2-3,11H2,1H3,(H,20,21,23)
InChIKeyJCDKPMUZUNXPAL-UHFFFAOYSA-N
XLogP1.96
TPSA70.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 51.96
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-butylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-butylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939397) is 3-butylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-butylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-butylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCSC1=NN2C(=c3ccccc3=NC2c2ccco2)C(=O)N1.
What is the InChIKey of 3-butylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is JCDKPMUZUNXPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-2-3-11-25-18-20-17(23)15-12-7-4-5-8-13(12)19-16(22(15)21-18)14-9-6-10-24-14/h4-10,16H,2-3,11H2,1H3,(H,20,21,23).
What are the key properties of 3-butylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-butylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 354.44 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-6-(furan-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).