2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

C10H9N7S — CID 2814596

IUPAC2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESc1n[nH]c(Sc2c3c(nc4ncnn24)CCC3)n1
InChIInChI=1S/C10H9N7S/c1-2-6-7(3-1)15-9-11-5-14-17(9)8(6)18-10-12-4-13-16-10/h4-5H,1-3H2,(H,12,13,16)
InChIKeyDQCJUFQCSUPEKD-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.88
Rot. Bonds2

About 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (PubChem CID 2814596) has the molecular formula C10H9N7S and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.

Molecular Properties

Compound Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
PubChem CID2814596
Molecular FormulaC10H9N7S
Molecular Weight259.30 g/mol
Exact Mass259.06
IUPAC Name2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESc1n[nH]c(Sc2c3c(nc4ncnn24)CCC3)n1
InChIInChI=1S/C10H9N7S/c1-2-6-7(3-1)15-9-11-5-14-17(9)8(6)18-10-12-4-13-16-10/h4-5H,1-3H2,(H,12,13,16)
InChIKeyDQCJUFQCSUPEKD-UHFFFAOYSA-N
XLogP0.88
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The IUPAC name of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (CID 2814596) is 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.
What is the SMILES notation for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The canonical SMILES for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is c1n[nH]c(Sc2c3c(nc4ncnn24)CCC3)n1.
What is the InChIKey of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The InChIKey is DQCJUFQCSUPEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N7S/c1-2-6-7(3-1)15-9-11-5-14-17(9)8(6)18-10-12-4-13-16-10/h4-5H,1-3H2,(H,12,13,16).
What are the key properties of 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene has a molecular weight of 259.30 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-1,2,4-triazol-5-ylsulfanyl)-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is sourced from PubChem (CID 2814596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).