9-[(2-chlorophenyl)methylsulfanyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C17H14ClN3OS — CID 22552650

IUPAC9-[(2-chlorophenyl)methylsulfanyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCCc1nnc(SCc2ccccc2Cl)c2cc3occc3n12
InChIInChI=1S/C17H14ClN3OS/c1-2-16-19-20-17(23-10-11-5-3-4-6-12(11)18)14-9-15-13(21(14)16)7-8-22-15/h3-9H,2,10H2,1H3
InChIKeyCHWXORSZKVTXEN-UHFFFAOYSA-N
MW343.84 g/mol
LogP4.98
Rot. Bonds4

About 9-[(2-chlorophenyl)methylsulfanyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene

9-[(2-chlorophenyl)methylsulfanyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 22552650) has the molecular formula C17H14ClN3OS and a molecular weight of 343.84 g/mol. Its IUPAC name is 9-[(2-chlorophenyl)methylsulfanyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name9-[(2-chlorophenyl)methylsulfanyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID22552650
Molecular FormulaC17H14ClN3OS
Molecular Weight343.84 g/mol
Exact Mass343.05
IUPAC Name9-[(2-chlorophenyl)methylsulfanyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCCc1nnc(SCc2ccccc2Cl)c2cc3occc3n12
InChIInChI=1S/C17H14ClN3OS/c1-2-16-19-20-17(23-10-11-5-3-4-6-12(11)18)14-9-15-13(21(14)16)7-8-22-15/h3-9H,2,10H2,1H3
InChIKeyCHWXORSZKVTXEN-UHFFFAOYSA-N
XLogP4.98
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-[(2-chlorophenyl)methylsulfanyl]-12-ethyl-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 9-[(2-chlorophenyl)methylsulfanyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 9-[(2-chlorophenyl)methylsulfanyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 22552650) is 9-[(2-chlorophenyl)methylsulfanyl]-12-ethyl-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 9-[(2-chlorophenyl)methylsulfanyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 9-[(2-chlorophenyl)methylsulfanyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CCc1nnc(SCc2ccccc2Cl)c2cc3occc3n12.
What is the InChIKey of 9-[(2-chlorophenyl)methylsulfanyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is CHWXORSZKVTXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3OS/c1-2-16-19-20-17(23-10-11-5-3-4-6-12(11)18)14-9-15-13(21(14)16)7-8-22-15/h3-9H,2,10H2,1H3.
What are the key properties of 9-[(2-chlorophenyl)methylsulfanyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
9-[(2-chlorophenyl)methylsulfanyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 343.84 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-chlorophenyl)methylsulfanyl]-12-ethyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 22552650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).