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

C17H14N4OS2 — CID 136938793

IUPAC3-prop-2-enylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC2c2ccsc2)C(=O)N1
InChIInChI=1S/C17H14N4OS2/c1-2-8-24-17-19-16(22)14-12-5-3-4-6-13(12)18-15(21(14)20-17)11-7-9-23-10-11/h2-7,9-10,15H,1,8H2,(H,19,20,22)
InChIKeyHNCVLGSXSQTQRU-UHFFFAOYSA-N
MW354.46 g/mol
LogP1.81
Rot. Bonds3

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

3-prop-2-enylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938793) has the molecular formula C17H14N4OS2 and a molecular weight of 354.46 g/mol. Its IUPAC name is 3-prop-2-enylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-prop-2-enylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938793
Molecular FormulaC17H14N4OS2
Molecular Weight354.46 g/mol
Exact Mass354.06
IUPAC Name3-prop-2-enylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=NC2c2ccsc2)C(=O)N1
InChIInChI=1S/C17H14N4OS2/c1-2-8-24-17-19-16(22)14-12-5-3-4-6-13(12)18-15(21(14)20-17)11-7-9-23-10-11/h2-7,9-10,15H,1,8H2,(H,19,20,22)
InChIKeyHNCVLGSXSQTQRU-UHFFFAOYSA-N
XLogP1.81
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-prop-2-enylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-prop-2-enylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938793) is 3-prop-2-enylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-prop-2-enylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-prop-2-enylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C=CCSC1=NN2C(=c3ccccc3=NC2c2ccsc2)C(=O)N1.
What is the InChIKey of 3-prop-2-enylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is HNCVLGSXSQTQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS2/c1-2-8-24-17-19-16(22)14-12-5-3-4-6-13(12)18-15(21(14)20-17)11-7-9-23-10-11/h2-7,9-10,15H,1,8H2,(H,19,20,22).
What are the key properties of 3-prop-2-enylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-prop-2-enylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 354.46 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylsulfanyl-6-thiophen-3-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).