10-bromo-3-methylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C15H11BrN4OS2 — CID 136939096

IUPAC10-bromo-3-methylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3cc(Br)ccc3=NC2c2cccs2)C(=O)N1
InChIInChI=1S/C15H11BrN4OS2/c1-22-15-18-14(21)12-9-7-8(16)4-5-10(9)17-13(20(12)19-15)11-3-2-6-23-11/h2-7,13H,1H3,(H,18,19,21)
InChIKeyDRKYVCDWEBLPII-UHFFFAOYSA-N
MW407.32 g/mol
LogP2.02
Rot. Bonds1

About 10-bromo-3-methylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

10-bromo-3-methylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 136939096) has the molecular formula C15H11BrN4OS2 and a molecular weight of 407.32 g/mol. Its IUPAC name is 10-bromo-3-methylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name10-bromo-3-methylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID136939096
Molecular FormulaC15H11BrN4OS2
Molecular Weight407.32 g/mol
Exact Mass405.96
IUPAC Name10-bromo-3-methylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCSC1=NN2C(=c3cc(Br)ccc3=NC2c2cccs2)C(=O)N1
InChIInChI=1S/C15H11BrN4OS2/c1-22-15-18-14(21)12-9-7-8(16)4-5-10(9)17-13(20(12)19-15)11-3-2-6-23-11/h2-7,13H,1H3,(H,18,19,21)
InChIKeyDRKYVCDWEBLPII-UHFFFAOYSA-N
XLogP2.02
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 10-bromo-3-methylsulfanyl-6-thiophen-2-yl-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-3-methylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of 10-bromo-3-methylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 136939096) is 10-bromo-3-methylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for 10-bromo-3-methylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for 10-bromo-3-methylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CSC1=NN2C(=c3cc(Br)ccc3=NC2c2cccs2)C(=O)N1.
What is the InChIKey of 10-bromo-3-methylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is DRKYVCDWEBLPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN4OS2/c1-22-15-18-14(21)12-9-7-8(16)4-5-10(9)17-13(20(12)19-15)11-3-2-6-23-11/h2-7,13H,1H3,(H,18,19,21).
What are the key properties of 10-bromo-3-methylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
10-bromo-3-methylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 407.32 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3-methylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 136939096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).