sodium 1-ethyltetrazole-5-thiolate

C3H5N4NaS — CID 102196687

IUPACsodium 1-ethyltetrazole-5-thiolate
SMILESCCn1nnnc1[S-].[Na+]
InChIInChI=1S/C3H6N4S.Na/c1-2-7-3(8)4-5-6-7;/h2H2,1H3,(H,4,6,8);/q;+1/p-1
InChIKeyYTLNYEVJGRCXSK-UHFFFAOYSA-M
MW152.16 g/mol
LogP-3.40
Rot. Bonds1

About sodium 1-ethyltetrazole-5-thiolate

sodium 1-ethyltetrazole-5-thiolate (PubChem CID 102196687) has the molecular formula C3H5N4NaS and a molecular weight of 152.16 g/mol. Its IUPAC name is sodium 1-ethyltetrazole-5-thiolate.

Molecular Properties

Compound Namesodium 1-ethyltetrazole-5-thiolate
PubChem CID102196687
Molecular FormulaC3H5N4NaS
Molecular Weight152.16 g/mol
Exact Mass152.01
IUPAC Namesodium 1-ethyltetrazole-5-thiolate
SMILESCCn1nnnc1[S-].[Na+]
InChIInChI=1S/C3H6N4S.Na/c1-2-7-3(8)4-5-6-7;/h2H2,1H3,(H,4,6,8);/q;+1/p-1
InChIKeyYTLNYEVJGRCXSK-UHFFFAOYSA-M
XLogP-3.40
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.16
LogP ≤ 5-3.40
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 sodium 1-ethyltetrazole-5-thiolate?
The IUPAC name of sodium 1-ethyltetrazole-5-thiolate (CID 102196687) is sodium 1-ethyltetrazole-5-thiolate.
What is the SMILES notation for sodium 1-ethyltetrazole-5-thiolate?
The canonical SMILES for sodium 1-ethyltetrazole-5-thiolate is CCn1nnnc1[S-].[Na+].
What is the InChIKey of sodium 1-ethyltetrazole-5-thiolate?
The InChIKey is YTLNYEVJGRCXSK-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6N4S.Na/c1-2-7-3(8)4-5-6-7;/h2H2,1H3,(H,4,6,8);/q;+1/p-1.
What are the key properties of sodium 1-ethyltetrazole-5-thiolate?
sodium 1-ethyltetrazole-5-thiolate has a molecular weight of 152.16 g/mol, XLogP of -3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-ethyltetrazole-5-thiolate is sourced from PubChem (CID 102196687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).