sodium 1-phenyltetrazole-5-thiolate

C7H5N4NaS — CID 2735174

IUPACsodium 1-phenyltetrazole-5-thiolate
SMILES[Na+].[S-]c1nnnn1-c1ccccc1
InChIInChI=1S/C7H6N4S.Na/c12-7-8-9-10-11(7)6-4-2-1-3-5-6;/h1-5H,(H,8,10,12);/q;+1/p-1
InChIKeyRSZMKAPXKXEWBY-UHFFFAOYSA-M
MW200.20 g/mol
LogP-2.43
Rot. Bonds1

About sodium 1-phenyltetrazole-5-thiolate

sodium 1-phenyltetrazole-5-thiolate (PubChem CID 2735174) has the molecular formula C7H5N4NaS and a molecular weight of 200.20 g/mol. Its IUPAC name is sodium 1-phenyltetrazole-5-thiolate.

Molecular Properties

Compound Namesodium 1-phenyltetrazole-5-thiolate
PubChem CID2735174
Molecular FormulaC7H5N4NaS
Molecular Weight200.20 g/mol
Exact Mass200.01
IUPAC Namesodium 1-phenyltetrazole-5-thiolate
SMILES[Na+].[S-]c1nnnn1-c1ccccc1
InChIInChI=1S/C7H6N4S.Na/c12-7-8-9-10-11(7)6-4-2-1-3-5-6;/h1-5H,(H,8,10,12);/q;+1/p-1
InChIKeyRSZMKAPXKXEWBY-UHFFFAOYSA-M
XLogP-2.43
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 5-2.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Fenamole
CID 21640
1H-Tetrazole, 5-chloro-1-phenyl-
CID 84262
1-Phenyl-1H-tetrazole
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4-(1H-1,2,3,4-tetrazol-1-yl)aniline
CID 571640
5,5'-dithiobis(1-phenyl-1H-tetrazole)
CID 78795
5-Methyl-1-phenyl-1H-tetrazole
CID 95204
N-methyl-1-phenyl-1H-1,2,3,4-tetrazol-5-amine
CID 285158
5-bromo-1-phenyl-1H-1,2,3,4-tetrazole
CID 292542
Stk291648
CID 4424052
1-Phenyl-1H-1,2,4-triazole-3,5-diamine
CID 98510
1-Phenyl-5-propoxy-1H-tetrazole
CID 3150887
1-Phenyl-5-(phenylamino)tetrazole
CID 333963

Frequently Asked Questions

What is the IUPAC name of sodium 1-phenyltetrazole-5-thiolate?
The IUPAC name of sodium 1-phenyltetrazole-5-thiolate (CID 2735174) is sodium 1-phenyltetrazole-5-thiolate.
What is the SMILES notation for sodium 1-phenyltetrazole-5-thiolate?
The canonical SMILES for sodium 1-phenyltetrazole-5-thiolate is [Na+].[S-]c1nnnn1-c1ccccc1.
What is the InChIKey of sodium 1-phenyltetrazole-5-thiolate?
The InChIKey is RSZMKAPXKXEWBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6N4S.Na/c12-7-8-9-10-11(7)6-4-2-1-3-5-6;/h1-5H,(H,8,10,12);/q;+1/p-1.
What are the key properties of sodium 1-phenyltetrazole-5-thiolate?
sodium 1-phenyltetrazole-5-thiolate has a molecular weight of 200.20 g/mol, XLogP of -2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-phenyltetrazole-5-thiolate is sourced from PubChem (CID 2735174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).