10-bromo-6-(3-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C21H21BrN4O2S — CID 136940771

IUPAC10-bromo-6-(3-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2cccc(O)c2)C(=O)N1
InChIInChI=1S/C21H21BrN4O2S/c1-2-3-4-10-29-21-24-20(28)18-16-12-14(22)8-9-17(16)23-19(26(18)25-21)13-6-5-7-15(27)11-13/h5-9,11-12,19,27H,2-4,10H2,1H3,(H,24,25,28)
InChIKeyXCSNXAQBJABEFI-UHFFFAOYSA-N
MW473.40 g/mol
LogP3.22
Rot. Bonds5

About 10-bromo-6-(3-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

10-bromo-6-(3-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940771) has the molecular formula C21H21BrN4O2S and a molecular weight of 473.40 g/mol. Its IUPAC name is 10-bromo-6-(3-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name10-bromo-6-(3-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940771
Molecular FormulaC21H21BrN4O2S
Molecular Weight473.40 g/mol
Exact Mass472.06
IUPAC Name10-bromo-6-(3-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2cccc(O)c2)C(=O)N1
InChIInChI=1S/C21H21BrN4O2S/c1-2-3-4-10-29-21-24-20(28)18-16-12-14(22)8-9-17(16)23-19(26(18)25-21)13-6-5-7-15(27)11-13/h5-9,11-12,19,27H,2-4,10H2,1H3,(H,24,25,28)
InChIKeyXCSNXAQBJABEFI-UHFFFAOYSA-N
XLogP3.22
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10-bromo-6-(3-hydroxyphenyl)-3-pentylsulfanyl-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 10-bromo-6-(3-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 10-bromo-6-(3-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940771) is 10-bromo-6-(3-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 10-bromo-6-(3-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 10-bromo-6-(3-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCSC1=NN2C(=c3cc(Br)ccc3=NC2c2cccc(O)c2)C(=O)N1.
What is the InChIKey of 10-bromo-6-(3-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is XCSNXAQBJABEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O2S/c1-2-3-4-10-29-21-24-20(28)18-16-12-14(22)8-9-17(16)23-19(26(18)25-21)13-6-5-7-15(27)11-13/h5-9,11-12,19,27H,2-4,10H2,1H3,(H,24,25,28).
What are the key properties of 10-bromo-6-(3-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
10-bromo-6-(3-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 473.40 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-6-(3-hydroxyphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).