12-(2-fluorophenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene

C13H13FN4S — CID 82047972

IUPAC12-(2-fluorophenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene
SMILESFc1ccccc1-c1nnc2n1NC1CCCC1S2
InChIInChI=1S/C13H13FN4S/c14-9-5-2-1-4-8(9)12-15-16-13-18(12)17-10-6-3-7-11(10)19-13/h1-2,4-5,10-11,17H,3,6-7H2
InChIKeyULKILPGUKRCTGL-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.65
Rot. Bonds1

About 12-(2-fluorophenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene

12-(2-fluorophenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene (PubChem CID 82047972) has the molecular formula C13H13FN4S and a molecular weight of 276.34 g/mol. Its IUPAC name is 12-(2-fluorophenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene.

Molecular Properties

Compound Name12-(2-fluorophenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene
PubChem CID82047972
Molecular FormulaC13H13FN4S
Molecular Weight276.34 g/mol
Exact Mass276.08
IUPAC Name12-(2-fluorophenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene
SMILESFc1ccccc1-c1nnc2n1NC1CCCC1S2
InChIInChI=1S/C13H13FN4S/c14-9-5-2-1-4-8(9)12-15-16-13-18(12)17-10-6-3-7-11(10)19-13/h1-2,4-5,10-11,17H,3,6-7H2
InChIKeyULKILPGUKRCTGL-UHFFFAOYSA-N
XLogP2.65
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-(2-fluorophenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene?
The IUPAC name of 12-(2-fluorophenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene (CID 82047972) is 12-(2-fluorophenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene.
What is the SMILES notation for 12-(2-fluorophenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene?
The canonical SMILES for 12-(2-fluorophenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene is Fc1ccccc1-c1nnc2n1NC1CCCC1S2.
What is the InChIKey of 12-(2-fluorophenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene?
The InChIKey is ULKILPGUKRCTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4S/c14-9-5-2-1-4-8(9)12-15-16-13-18(12)17-10-6-3-7-11(10)19-13/h1-2,4-5,10-11,17H,3,6-7H2.
What are the key properties of 12-(2-fluorophenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene?
12-(2-fluorophenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene has a molecular weight of 276.34 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-fluorophenyl)-8-thia-1,2,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene is sourced from PubChem (CID 82047972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).