3-(2-methylpropylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole

C13H14N4S — CID 6401209

IUPAC3-(2-methylpropylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole
SMILESCC(C)CSc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C13H14N4S/c1-8(2)7-18-13-15-12-11(16-17-13)9-5-3-4-6-10(9)14-12/h3-6,8H,7H2,1-2H3,(H,14,15,17)
InChIKeyQOHQLYRGIAVSEO-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.25
Rot. Bonds3

About 3-(2-methylpropylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole

3-(2-methylpropylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole (PubChem CID 6401209) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 3-(2-methylpropylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name3-(2-methylpropylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole
PubChem CID6401209
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name3-(2-methylpropylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole
SMILESCC(C)CSc1nnc2c(n1)[nH]c1ccccc12
InChIInChI=1S/C13H14N4S/c1-8(2)7-18-13-15-12-11(16-17-13)9-5-3-4-6-10(9)14-12/h3-6,8H,7H2,1-2H3,(H,14,15,17)
InChIKeyQOHQLYRGIAVSEO-UHFFFAOYSA-N
XLogP3.25
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2-methylpropylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole 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 3-(2-methylpropylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 3-(2-methylpropylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole (CID 6401209) is 3-(2-methylpropylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 3-(2-methylpropylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 3-(2-methylpropylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole is CC(C)CSc1nnc2c(n1)[nH]c1ccccc12.
What is the InChIKey of 3-(2-methylpropylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole?
The InChIKey is QOHQLYRGIAVSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-8(2)7-18-13-15-12-11(16-17-13)9-5-3-4-6-10(9)14-12/h3-6,8H,7H2,1-2H3,(H,14,15,17).
What are the key properties of 3-(2-methylpropylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole?
3-(2-methylpropylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole has a molecular weight of 258.35 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 6401209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).