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

C19H19BrN4OS2 — CID 136938951

IUPAC6-(5-bromothiophen-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3ccccc3=NC2c2ccc(Br)s2)C(=O)N1
InChIInChI=1S/C19H19BrN4OS2/c1-2-3-6-11-26-19-22-18(25)16-12-7-4-5-8-13(12)21-17(24(16)23-19)14-9-10-15(20)27-14/h4-5,7-10,17H,2-3,6,11H2,1H3,(H,22,23,25)
InChIKeyGDIKROBQRFDMRH-UHFFFAOYSA-N
MW463.43 g/mol
LogP3.58
Rot. Bonds5

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

6-(5-bromothiophen-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136938951) has the molecular formula C19H19BrN4OS2 and a molecular weight of 463.43 g/mol. Its IUPAC name is 6-(5-bromothiophen-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name6-(5-bromothiophen-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136938951
Molecular FormulaC19H19BrN4OS2
Molecular Weight463.43 g/mol
Exact Mass462.02
IUPAC Name6-(5-bromothiophen-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3ccccc3=NC2c2ccc(Br)s2)C(=O)N1
InChIInChI=1S/C19H19BrN4OS2/c1-2-3-6-11-26-19-22-18(25)16-12-7-4-5-8-13(12)21-17(24(16)23-19)14-9-10-15(20)27-14/h4-5,7-10,17H,2-3,6,11H2,1H3,(H,22,23,25)
InChIKeyGDIKROBQRFDMRH-UHFFFAOYSA-N
XLogP3.58
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 53.58
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 6-(5-bromothiophen-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 6-(5-bromothiophen-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136938951) is 6-(5-bromothiophen-2-yl)-3-pentylsulfanyl-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-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 6-(5-bromothiophen-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCSC1=NN2C(=c3ccccc3=NC2c2ccc(Br)s2)C(=O)N1.
What is the InChIKey of 6-(5-bromothiophen-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is GDIKROBQRFDMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4OS2/c1-2-3-6-11-26-19-22-18(25)16-12-7-4-5-8-13(12)21-17(24(16)23-19)14-9-10-15(20)27-14/h4-5,7-10,17H,2-3,6,11H2,1H3,(H,22,23,25).
What are the key properties of 6-(5-bromothiophen-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
6-(5-bromothiophen-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 463.43 g/mol, XLogP of 3.58, 5 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-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136938951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).