10-bromo-6-(6-methyl-2-pyridinyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C19H16BrN5OS — CID 136940007

IUPAC10-bromo-6-(6-methyl-2-pyridinyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3cc(Br)ccc3=NC2c2cccc(C)n2)C(=O)N1
InChIInChI=1S/C19H16BrN5OS/c1-3-9-27-19-23-18(26)16-13-10-12(20)7-8-14(13)22-17(25(16)24-19)15-6-4-5-11(2)21-15/h3-8,10,17H,1,9H2,2H3,(H,23,24,26)
InChIKeyWCFCCFALMMDKBP-UHFFFAOYSA-N
MW442.34 g/mol
LogP2.21
Rot. Bonds3

About 10-bromo-6-(6-methyl-2-pyridinyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

10-bromo-6-(6-methyl-2-pyridinyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136940007) has the molecular formula C19H16BrN5OS and a molecular weight of 442.34 g/mol. Its IUPAC name is 10-bromo-6-(6-methyl-2-pyridinyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name10-bromo-6-(6-methyl-2-pyridinyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136940007
Molecular FormulaC19H16BrN5OS
Molecular Weight442.34 g/mol
Exact Mass441.03
IUPAC Name10-bromo-6-(6-methyl-2-pyridinyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3cc(Br)ccc3=NC2c2cccc(C)n2)C(=O)N1
InChIInChI=1S/C19H16BrN5OS/c1-3-9-27-19-23-18(26)16-13-10-12(20)7-8-14(13)22-17(25(16)24-19)15-6-4-5-11(2)21-15/h3-8,10,17H,1,9H2,2H3,(H,23,24,26)
InChIKeyWCFCCFALMMDKBP-UHFFFAOYSA-N
XLogP2.21
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10-bromo-6-(6-methyl-2-pyridinyl)-3-prop-2-enylsulfanyl-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-(6-methyl-2-pyridinyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 10-bromo-6-(6-methyl-2-pyridinyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136940007) is 10-bromo-6-(6-methyl-2-pyridinyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 10-bromo-6-(6-methyl-2-pyridinyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 10-bromo-6-(6-methyl-2-pyridinyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C=CCSC1=NN2C(=c3cc(Br)ccc3=NC2c2cccc(C)n2)C(=O)N1.
What is the InChIKey of 10-bromo-6-(6-methyl-2-pyridinyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is WCFCCFALMMDKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5OS/c1-3-9-27-19-23-18(26)16-13-10-12(20)7-8-14(13)22-17(25(16)24-19)15-6-4-5-11(2)21-15/h3-8,10,17H,1,9H2,2H3,(H,23,24,26).
What are the key properties of 10-bromo-6-(6-methyl-2-pyridinyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
10-bromo-6-(6-methyl-2-pyridinyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 442.34 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-6-(6-methyl-2-pyridinyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136940007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).