6-methyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole

C13H12N4S — CID 5310854

IUPAC6-methyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole
SMILESC=CCSc1nnc2c(n1)[nH]c1c(C)cccc12
InChIInChI=1S/C13H12N4S/c1-3-7-18-13-15-12-11(16-17-13)9-6-4-5-8(2)10(9)14-12/h3-6H,1,7H2,2H3,(H,14,15,17)
InChIKeyDSNPRSDQOUSZDD-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.09
Rot. Bonds3

About 6-methyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole

6-methyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole (PubChem CID 5310854) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 6-methyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name6-methyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole
PubChem CID5310854
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name6-methyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole
SMILESC=CCSc1nnc2c(n1)[nH]c1c(C)cccc12
InChIInChI=1S/C13H12N4S/c1-3-7-18-13-15-12-11(16-17-13)9-6-4-5-8(2)10(9)14-12/h3-6H,1,7H2,2H3,(H,14,15,17)
InChIKeyDSNPRSDQOUSZDD-UHFFFAOYSA-N
XLogP3.09
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 6-methyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole (CID 5310854) is 6-methyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 6-methyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 6-methyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole is C=CCSc1nnc2c(n1)[nH]c1c(C)cccc12.
What is the InChIKey of 6-methyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole?
The InChIKey is DSNPRSDQOUSZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-3-7-18-13-15-12-11(16-17-13)9-6-4-5-8(2)10(9)14-12/h3-6H,1,7H2,2H3,(H,14,15,17).
What are the key properties of 6-methyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole?
6-methyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole has a molecular weight of 256.33 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 5310854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).