3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C13H10N4OS — CID 5310882

IUPAC3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESC=CCSc1nnc2c(n1)OC=Nc1ccccc1-2
InChIInChI=1S/C13H10N4OS/c1-2-7-19-13-15-12-11(16-17-13)9-5-3-4-6-10(9)14-8-18-12/h2-6,8H,1,7H2
InChIKeyTWOXIZRBEBZPRL-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.87
Rot. Bonds3

About 3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 5310882) has the molecular formula C13H10N4OS and a molecular weight of 270.32 g/mol. Its IUPAC name is 3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID5310882
Molecular FormulaC13H10N4OS
Molecular Weight270.32 g/mol
Exact Mass270.06
IUPAC Name3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESC=CCSc1nnc2c(n1)OC=Nc1ccccc1-2
InChIInChI=1S/C13H10N4OS/c1-2-7-19-13-15-12-11(16-17-13)9-5-3-4-6-10(9)14-8-18-12/h2-6,8H,1,7H2
InChIKeyTWOXIZRBEBZPRL-UHFFFAOYSA-N
XLogP2.87
TPSA60.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_67_A(1)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of 3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 5310882) is 3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for 3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for 3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is C=CCSc1nnc2c(n1)OC=Nc1ccccc1-2.
What is the InChIKey of 3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is TWOXIZRBEBZPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4OS/c1-2-7-19-13-15-12-11(16-17-13)9-5-3-4-6-10(9)14-8-18-12/h2-6,8H,1,7H2.
What are the key properties of 3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 270.32 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylsulfanyl-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 5310882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).