12-methyl-9-prop-2-enylsulfanyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C12H11N3OS — CID 22552545

IUPAC12-methyl-9-prop-2-enylsulfanyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESC=CCSc1nnc(C)n2c1cc1occc12
InChIInChI=1S/C12H11N3OS/c1-3-6-17-12-10-7-11-9(4-5-16-11)15(10)8(2)13-14-12/h3-5,7H,1,6H2,2H3
InChIKeyZVQTXHCKZXNXFA-UHFFFAOYSA-N
MW245.31 g/mol
LogP3.06
Rot. Bonds3

About 12-methyl-9-prop-2-enylsulfanyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene

12-methyl-9-prop-2-enylsulfanyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 22552545) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is 12-methyl-9-prop-2-enylsulfanyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name12-methyl-9-prop-2-enylsulfanyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID22552545
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name12-methyl-9-prop-2-enylsulfanyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESC=CCSc1nnc(C)n2c1cc1occc12
InChIInChI=1S/C12H11N3OS/c1-3-6-17-12-10-7-11-9(4-5-16-11)15(10)8(2)13-14-12/h3-5,7H,1,6H2,2H3
InChIKeyZVQTXHCKZXNXFA-UHFFFAOYSA-N
XLogP3.06
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12-methyl-9-prop-2-enylsulfanyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-9-prop-2-enylsulfanyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 12-methyl-9-prop-2-enylsulfanyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 22552545) is 12-methyl-9-prop-2-enylsulfanyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 12-methyl-9-prop-2-enylsulfanyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 12-methyl-9-prop-2-enylsulfanyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene is C=CCSc1nnc(C)n2c1cc1occc12.
What is the InChIKey of 12-methyl-9-prop-2-enylsulfanyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is ZVQTXHCKZXNXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-3-6-17-12-10-7-11-9(4-5-16-11)15(10)8(2)13-14-12/h3-5,7H,1,6H2,2H3.
What are the key properties of 12-methyl-9-prop-2-enylsulfanyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
12-methyl-9-prop-2-enylsulfanyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 245.31 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-9-prop-2-enylsulfanyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 22552545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).