6-(5-bromothiophen-2-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C20H21BrN4OS2 — CID 136939059

IUPAC6-(5-bromothiophen-2-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=NC2c2ccc(Br)s2)C(=O)N1
InChIInChI=1S/C20H21BrN4OS2/c1-2-3-4-7-12-27-20-23-19(26)17-13-8-5-6-9-14(13)22-18(25(17)24-20)15-10-11-16(21)28-15/h5-6,8-11,18H,2-4,7,12H2,1H3,(H,23,24,26)
InChIKeyDHCKQBDRYHOYTM-UHFFFAOYSA-N
MW477.45 g/mol
LogP3.97
Rot. Bonds6

About 6-(5-bromothiophen-2-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

6-(5-bromothiophen-2-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939059) has the molecular formula C20H21BrN4OS2 and a molecular weight of 477.45 g/mol. Its IUPAC name is 6-(5-bromothiophen-2-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(5-bromothiophen-2-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939059
Molecular FormulaC20H21BrN4OS2
Molecular Weight477.45 g/mol
Exact Mass476.03
IUPAC Name6-(5-bromothiophen-2-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=NC2c2ccc(Br)s2)C(=O)N1
InChIInChI=1S/C20H21BrN4OS2/c1-2-3-4-7-12-27-20-23-19(26)17-13-8-5-6-9-14(13)22-18(25(17)24-20)15-10-11-16(21)28-15/h5-6,8-11,18H,2-4,7,12H2,1H3,(H,23,24,26)
InChIKeyDHCKQBDRYHOYTM-UHFFFAOYSA-N
XLogP3.97
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(5-bromothiophen-2-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromothiophen-2-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(5-bromothiophen-2-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939059) is 6-(5-bromothiophen-2-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 6-(5-bromothiophen-2-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(5-bromothiophen-2-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCCSC1=NN2C(=c3ccccc3=NC2c2ccc(Br)s2)C(=O)N1.
What is the InChIKey of 6-(5-bromothiophen-2-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is DHCKQBDRYHOYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4OS2/c1-2-3-4-7-12-27-20-23-19(26)17-13-8-5-6-9-14(13)22-18(25(17)24-20)15-10-11-16(21)28-15/h5-6,8-11,18H,2-4,7,12H2,1H3,(H,23,24,26).
What are the key properties of 6-(5-bromothiophen-2-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(5-bromothiophen-2-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 477.45 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromothiophen-2-yl)-3-hexylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).