1-[2-(dimethylazaniumyl)ethyl]tetrazole-5-thiolate

C5H11N5S — CID 28819599

IUPAC1-[2-(dimethylazaniumyl)ethyl]tetrazole-5-thiolate
SMILESC[NH+](C)CCn1nnnc1[S-]
InChIInChI=1S/C5H11N5S/c1-9(2)3-4-10-5(11)6-7-8-10/h3-4H2,1-2H3,(H,6,8,11)
InChIKeyODDAWJGQWOGBCX-UHFFFAOYSA-N
MW173.25 g/mol
LogP-2.28
Rot. Bonds3

About 1-[2-(dimethylazaniumyl)ethyl]tetrazole-5-thiolate

1-[2-(dimethylazaniumyl)ethyl]tetrazole-5-thiolate (PubChem CID 28819599) has the molecular formula C5H11N5S and a molecular weight of 173.25 g/mol. Its IUPAC name is 1-[2-(dimethylazaniumyl)ethyl]tetrazole-5-thiolate.

Molecular Properties

Compound Name1-[2-(dimethylazaniumyl)ethyl]tetrazole-5-thiolate
PubChem CID28819599
Molecular FormulaC5H11N5S
Molecular Weight173.25 g/mol
Exact Mass173.07
IUPAC Name1-[2-(dimethylazaniumyl)ethyl]tetrazole-5-thiolate
SMILESC[NH+](C)CCn1nnnc1[S-]
InChIInChI=1S/C5H11N5S/c1-9(2)3-4-10-5(11)6-7-8-10/h3-4H2,1-2H3,(H,6,8,11)
InChIKeyODDAWJGQWOGBCX-UHFFFAOYSA-N
XLogP-2.28
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.25
LogP ≤ 5-2.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylazaniumyl)ethyl]tetrazole-5-thiolate?
The IUPAC name of 1-[2-(dimethylazaniumyl)ethyl]tetrazole-5-thiolate (CID 28819599) is 1-[2-(dimethylazaniumyl)ethyl]tetrazole-5-thiolate.
What is the SMILES notation for 1-[2-(dimethylazaniumyl)ethyl]tetrazole-5-thiolate?
The canonical SMILES for 1-[2-(dimethylazaniumyl)ethyl]tetrazole-5-thiolate is C[NH+](C)CCn1nnnc1[S-].
What is the InChIKey of 1-[2-(dimethylazaniumyl)ethyl]tetrazole-5-thiolate?
The InChIKey is ODDAWJGQWOGBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N5S/c1-9(2)3-4-10-5(11)6-7-8-10/h3-4H2,1-2H3,(H,6,8,11).
What are the key properties of 1-[2-(dimethylazaniumyl)ethyl]tetrazole-5-thiolate?
1-[2-(dimethylazaniumyl)ethyl]tetrazole-5-thiolate has a molecular weight of 173.25 g/mol, XLogP of -2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylazaniumyl)ethyl]tetrazole-5-thiolate is sourced from PubChem (CID 28819599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).