12-phenyl-10-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C12H7N5S — CID 693917

IUPAC12-phenyl-10-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESc1ccc(-c2csc3ncn4nnnc4c23)cc1
InChIInChI=1S/C12H7N5S/c1-2-4-8(5-3-1)9-6-18-12-10(9)11-14-15-16-17(11)7-13-12/h1-7H
InChIKeyRYNISCXTMBMIEG-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.40
Rot. Bonds1

About 12-phenyl-10-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

12-phenyl-10-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 693917) has the molecular formula C12H7N5S and a molecular weight of 253.29 g/mol. Its IUPAC name is 12-phenyl-10-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name12-phenyl-10-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID693917
Molecular FormulaC12H7N5S
Molecular Weight253.29 g/mol
Exact Mass253.04
IUPAC Name12-phenyl-10-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESc1ccc(-c2csc3ncn4nnnc4c23)cc1
InChIInChI=1S/C12H7N5S/c1-2-4-8(5-3-1)9-6-18-12-10(9)11-14-15-16-17(11)7-13-12/h1-7H
InChIKeyRYNISCXTMBMIEG-UHFFFAOYSA-N
XLogP2.40
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-phenyl-10-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 12-phenyl-10-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 693917) is 12-phenyl-10-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 12-phenyl-10-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 12-phenyl-10-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is c1ccc(-c2csc3ncn4nnnc4c23)cc1.
What is the InChIKey of 12-phenyl-10-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is RYNISCXTMBMIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5S/c1-2-4-8(5-3-1)9-6-18-12-10(9)11-14-15-16-17(11)7-13-12/h1-7H.
What are the key properties of 12-phenyl-10-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
12-phenyl-10-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 253.29 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-10-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 693917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).