1-phenyl-5-(2H-tetrazol-5-ylmethylsulfanyl)tetrazole

C9H8N8S — CID 840133

IUPAC1-phenyl-5-(2H-tetrazol-5-ylmethylsulfanyl)tetrazole
SMILESc1ccc(-n2nnnc2SCc2nn[nH]n2)cc1
InChIInChI=1S/C9H8N8S/c1-2-4-7(5-3-1)17-9(12-15-16-17)18-6-8-10-13-14-11-8/h1-5H,6H2,(H,10,11,13,14)
InChIKeyXSBHYLGNWXMLTH-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.47
Rot. Bonds4

About 1-phenyl-5-(2H-tetrazol-5-ylmethylsulfanyl)tetrazole

1-phenyl-5-(2H-tetrazol-5-ylmethylsulfanyl)tetrazole (PubChem CID 840133) has the molecular formula C9H8N8S and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-phenyl-5-(2H-tetrazol-5-ylmethylsulfanyl)tetrazole.

Molecular Properties

Compound Name1-phenyl-5-(2H-tetrazol-5-ylmethylsulfanyl)tetrazole
PubChem CID840133
Molecular FormulaC9H8N8S
Molecular Weight260.29 g/mol
Exact Mass260.06
IUPAC Name1-phenyl-5-(2H-tetrazol-5-ylmethylsulfanyl)tetrazole
SMILESc1ccc(-n2nnnc2SCc2nn[nH]n2)cc1
InChIInChI=1S/C9H8N8S/c1-2-4-7(5-3-1)17-9(12-15-16-17)18-6-8-10-13-14-11-8/h1-5H,6H2,(H,10,11,13,14)
InChIKeyXSBHYLGNWXMLTH-UHFFFAOYSA-N
XLogP0.47
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5-(2H-tetrazol-5-ylmethylsulfanyl)tetrazole?
The IUPAC name of 1-phenyl-5-(2H-tetrazol-5-ylmethylsulfanyl)tetrazole (CID 840133) is 1-phenyl-5-(2H-tetrazol-5-ylmethylsulfanyl)tetrazole.
What is the SMILES notation for 1-phenyl-5-(2H-tetrazol-5-ylmethylsulfanyl)tetrazole?
The canonical SMILES for 1-phenyl-5-(2H-tetrazol-5-ylmethylsulfanyl)tetrazole is c1ccc(-n2nnnc2SCc2nn[nH]n2)cc1.
What is the InChIKey of 1-phenyl-5-(2H-tetrazol-5-ylmethylsulfanyl)tetrazole?
The InChIKey is XSBHYLGNWXMLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N8S/c1-2-4-7(5-3-1)17-9(12-15-16-17)18-6-8-10-13-14-11-8/h1-5H,6H2,(H,10,11,13,14).
What are the key properties of 1-phenyl-5-(2H-tetrazol-5-ylmethylsulfanyl)tetrazole?
1-phenyl-5-(2H-tetrazol-5-ylmethylsulfanyl)tetrazole has a molecular weight of 260.29 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5-(2H-tetrazol-5-ylmethylsulfanyl)tetrazole is sourced from PubChem (CID 840133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).