6,8-dimethyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole

C14H14N4S — CID 6407471

IUPAC6,8-dimethyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole
SMILESC=CCSc1nnc2c(n1)[nH]c1c(C)cc(C)cc12
InChIInChI=1S/C14H14N4S/c1-4-5-19-14-16-13-12(17-18-14)10-7-8(2)6-9(3)11(10)15-13/h4,6-7H,1,5H2,2-3H3,(H,15,16,18)
InChIKeyJOOWHRBQHSKXCK-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.40
Rot. Bonds3

About 6,8-dimethyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole

6,8-dimethyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole (PubChem CID 6407471) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is 6,8-dimethyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole.

Molecular Properties

Compound Name6,8-dimethyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole
PubChem CID6407471
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC Name6,8-dimethyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole
SMILESC=CCSc1nnc2c(n1)[nH]c1c(C)cc(C)cc12
InChIInChI=1S/C14H14N4S/c1-4-5-19-14-16-13-12(17-18-14)10-7-8(2)6-9(3)11(10)15-13/h4,6-7H,1,5H2,2-3H3,(H,15,16,18)
InChIKeyJOOWHRBQHSKXCK-UHFFFAOYSA-N
XLogP3.40
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.40
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 6,8-dimethyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole?
The IUPAC name of 6,8-dimethyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole (CID 6407471) is 6,8-dimethyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole.
What is the SMILES notation for 6,8-dimethyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole?
The canonical SMILES for 6,8-dimethyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole is C=CCSc1nnc2c(n1)[nH]c1c(C)cc(C)cc12.
What is the InChIKey of 6,8-dimethyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole?
The InChIKey is JOOWHRBQHSKXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c1-4-5-19-14-16-13-12(17-18-14)10-7-8(2)6-9(3)11(10)15-13/h4,6-7H,1,5H2,2-3H3,(H,15,16,18).
What are the key properties of 6,8-dimethyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole?
6,8-dimethyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole has a molecular weight of 270.36 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-3-prop-2-enylsulfanyl-5H-[1,2,4]triazino[5,6-b]indole is sourced from PubChem (CID 6407471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).