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

C7H4N4S — CID 24973785

IUPAC10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESc1nc2c3ccsc3ncn2n1
InChIInChI=1S/C7H4N4S/c1-2-12-7-5(1)6-8-3-10-11(6)4-9-7/h1-4H
InChIKeyKFGWHZAICNFAJF-UHFFFAOYSA-N
MW176.20 g/mol
LogP1.34
Rot. Bonds

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

10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 24973785) has the molecular formula C7H4N4S and a molecular weight of 176.20 g/mol. Its IUPAC name is 10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID24973785
Molecular FormulaC7H4N4S
Molecular Weight176.20 g/mol
Exact Mass176.02
IUPAC Name10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESc1nc2c3ccsc3ncn2n1
InChIInChI=1S/C7H4N4S/c1-2-12-7-5(1)6-8-3-10-11(6)4-9-7/h1-4H
InChIKeyKFGWHZAICNFAJF-UHFFFAOYSA-N
XLogP1.34
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.20
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 24973785) is 10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is c1nc2c3ccsc3ncn2n1.
What is the InChIKey of 10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is KFGWHZAICNFAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4S/c1-2-12-7-5(1)6-8-3-10-11(6)4-9-7/h1-4H.
What are the key properties of 10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 176.20 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 24973785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).