1-methyltetrazole-5-thiolate

C2H3N4S- — CID 3635958

IUPAC1-methyltetrazole-5-thiolate
SMILESCn1nnnc1[S-]
InChIInChI=1S/C2H4N4S/c1-6-2(7)3-4-5-6/h1H3,(H,3,5,7)/p-1
InChIKeyXOHZHMUQBFJTNH-UHFFFAOYSA-M
MW115.14 g/mol
LogP-0.88
Rot. Bonds

About 1-methyltetrazole-5-thiolate

1-methyltetrazole-5-thiolate (PubChem CID 3635958) has the molecular formula C2H3N4S- and a molecular weight of 115.14 g/mol. Its IUPAC name is 1-methyltetrazole-5-thiolate.

Molecular Properties

Compound Name1-methyltetrazole-5-thiolate
PubChem CID3635958
Molecular FormulaC2H3N4S-
Molecular Weight115.14 g/mol
Exact Mass115.01
IUPAC Name1-methyltetrazole-5-thiolate
SMILESCn1nnnc1[S-]
InChIInChI=1S/C2H4N4S/c1-6-2(7)3-4-5-6/h1H3,(H,3,5,7)/p-1
InChIKeyXOHZHMUQBFJTNH-UHFFFAOYSA-M
XLogP-0.88
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.14
LogP ≤ 5-0.88
H-Bond Donors ≤ 50
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-methyltetrazole-5-thiolate?
The IUPAC name of 1-methyltetrazole-5-thiolate (CID 3635958) is 1-methyltetrazole-5-thiolate.
What is the SMILES notation for 1-methyltetrazole-5-thiolate?
The canonical SMILES for 1-methyltetrazole-5-thiolate is Cn1nnnc1[S-].
What is the InChIKey of 1-methyltetrazole-5-thiolate?
The InChIKey is XOHZHMUQBFJTNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H4N4S/c1-6-2(7)3-4-5-6/h1H3,(H,3,5,7)/p-1.
What are the key properties of 1-methyltetrazole-5-thiolate?
1-methyltetrazole-5-thiolate has a molecular weight of 115.14 g/mol, XLogP of -0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyltetrazole-5-thiolate is sourced from PubChem (CID 3635958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).