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

C17H16N4OS2 — CID 136939041

IUPAC3-propylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=NC2c2cccs2)C(=O)N1
InChIInChI=1S/C17H16N4OS2/c1-2-9-24-17-19-16(22)14-11-6-3-4-7-12(11)18-15(21(14)20-17)13-8-5-10-23-13/h3-8,10,15H,2,9H2,1H3,(H,19,20,22)
InChIKeyYFCJKMGFBXIXLP-UHFFFAOYSA-N
MW356.48 g/mol
LogP2.03
Rot. Bonds3

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

3-propylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939041) has the molecular formula C17H16N4OS2 and a molecular weight of 356.48 g/mol. Its IUPAC name is 3-propylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-propylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939041
Molecular FormulaC17H16N4OS2
Molecular Weight356.48 g/mol
Exact Mass356.08
IUPAC Name3-propylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCSC1=NN2C(=c3ccccc3=NC2c2cccs2)C(=O)N1
InChIInChI=1S/C17H16N4OS2/c1-2-9-24-17-19-16(22)14-11-6-3-4-7-12(11)18-15(21(14)20-17)13-8-5-10-23-13/h3-8,10,15H,2,9H2,1H3,(H,19,20,22)
InChIKeyYFCJKMGFBXIXLP-UHFFFAOYSA-N
XLogP2.03
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-propylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-propylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939041) is 3-propylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-propylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-propylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCSC1=NN2C(=c3ccccc3=NC2c2cccs2)C(=O)N1.
What is the InChIKey of 3-propylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is YFCJKMGFBXIXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS2/c1-2-9-24-17-19-16(22)14-11-6-3-4-7-12(11)18-15(21(14)20-17)13-8-5-10-23-13/h3-8,10,15H,2,9H2,1H3,(H,19,20,22).
What are the key properties of 3-propylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-propylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 356.48 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).