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

C21H24N4OS2 — CID 136939061

IUPAC3-hexylsulfanyl-6-(3-methylthiophen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=NC2c2sccc2C)C(=O)N1
InChIInChI=1S/C21H24N4OS2/c1-3-4-5-8-12-28-21-23-20(26)17-15-9-6-7-10-16(15)22-19(25(17)24-21)18-14(2)11-13-27-18/h6-7,9-11,13,19H,3-5,8,12H2,1-2H3,(H,23,24,26)
InChIKeyYSGGWMLQAQKHMG-UHFFFAOYSA-N
MW412.58 g/mol
LogP3.51
Rot. Bonds6

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

3-hexylsulfanyl-6-(3-methylthiophen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939061) has the molecular formula C21H24N4OS2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 3-hexylsulfanyl-6-(3-methylthiophen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name3-hexylsulfanyl-6-(3-methylthiophen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939061
Molecular FormulaC21H24N4OS2
Molecular Weight412.58 g/mol
Exact Mass412.14
IUPAC Name3-hexylsulfanyl-6-(3-methylthiophen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=NC2c2sccc2C)C(=O)N1
InChIInChI=1S/C21H24N4OS2/c1-3-4-5-8-12-28-21-23-20(26)17-15-9-6-7-10-16(15)22-19(25(17)24-21)18-14(2)11-13-27-18/h6-7,9-11,13,19H,3-5,8,12H2,1-2H3,(H,23,24,26)
InChIKeyYSGGWMLQAQKHMG-UHFFFAOYSA-N
XLogP3.51
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.51
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-(3-methylthiophen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 3-hexylsulfanyl-6-(3-methylthiophen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939061) is 3-hexylsulfanyl-6-(3-methylthiophen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 3-hexylsulfanyl-6-(3-methylthiophen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 3-hexylsulfanyl-6-(3-methylthiophen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCCSC1=NN2C(=c3ccccc3=NC2c2sccc2C)C(=O)N1.
What is the InChIKey of 3-hexylsulfanyl-6-(3-methylthiophen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is YSGGWMLQAQKHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS2/c1-3-4-5-8-12-28-21-23-20(26)17-15-9-6-7-10-16(15)22-19(25(17)24-21)18-14(2)11-13-27-18/h6-7,9-11,13,19H,3-5,8,12H2,1-2H3,(H,23,24,26).
What are the key properties of 3-hexylsulfanyl-6-(3-methylthiophen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
3-hexylsulfanyl-6-(3-methylthiophen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 412.58 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylsulfanyl-6-(3-methylthiophen-2-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).