3-phenylthiatriazol-3-ium-5-thiolate

C7H5N3S2 — CID 13011684

IUPAC3-phenylthiatriazol-3-ium-5-thiolate
SMILES[S-]c1n[n+](-c2ccccc2)ns1
InChIInChI=1S/C7H5N3S2/c11-7-8-10(9-12-7)6-4-2-1-3-5-6/h1-5H
InChIKeyPMLOLFMIFZJFRC-UHFFFAOYSA-N
MW195.27 g/mol
LogP0.72
Rot. Bonds1

About 3-phenylthiatriazol-3-ium-5-thiolate

3-phenylthiatriazol-3-ium-5-thiolate (PubChem CID 13011684) has the molecular formula C7H5N3S2 and a molecular weight of 195.27 g/mol. Its IUPAC name is 3-phenylthiatriazol-3-ium-5-thiolate.

Molecular Properties

Compound Name3-phenylthiatriazol-3-ium-5-thiolate
PubChem CID13011684
Molecular FormulaC7H5N3S2
Molecular Weight195.27 g/mol
Exact Mass194.99
IUPAC Name3-phenylthiatriazol-3-ium-5-thiolate
SMILES[S-]c1n[n+](-c2ccccc2)ns1
InChIInChI=1S/C7H5N3S2/c11-7-8-10(9-12-7)6-4-2-1-3-5-6/h1-5H
InChIKeyPMLOLFMIFZJFRC-UHFFFAOYSA-N
XLogP0.72
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

3-Phenyl-1,2,3,4-oxatriazol-3-ium-5-thiolate
CID 13011662
3-Phenyl-1,2,3,4-thiatriazol-3-ium-5-olate
CID 13011667
1-Phenyl-1,2,3,5-diazadiphosphole
CID 13397213
Phenyl-1H-pentazole
CID 71361153
5-Ethoxy-3-phenyl-[1,2,3,4]thiatriazol-3-ium
CID 12280589
Phenyldiazenyl thiocyanate
CID 164682004
CID 56976318
CID 56976318
1-Methyl-2-phenylpentazol-1-ium
CID 59527628
3-Phenylthiatriazolidine-5-thione
CID 73801453
CID 87794030
CID 87794030
1-Phenyl-2-sulfanylpentazol-1-ium
CID 136131889
N-phenyldiazenyl-1-sulfanylidenemethanimine
CID 174830889

Frequently Asked Questions

What is the IUPAC name of 3-phenylthiatriazol-3-ium-5-thiolate?
The IUPAC name of 3-phenylthiatriazol-3-ium-5-thiolate (CID 13011684) is 3-phenylthiatriazol-3-ium-5-thiolate.
What is the SMILES notation for 3-phenylthiatriazol-3-ium-5-thiolate?
The canonical SMILES for 3-phenylthiatriazol-3-ium-5-thiolate is [S-]c1n[n+](-c2ccccc2)ns1.
What is the InChIKey of 3-phenylthiatriazol-3-ium-5-thiolate?
The InChIKey is PMLOLFMIFZJFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3S2/c11-7-8-10(9-12-7)6-4-2-1-3-5-6/h1-5H.
What are the key properties of 3-phenylthiatriazol-3-ium-5-thiolate?
3-phenylthiatriazol-3-ium-5-thiolate has a molecular weight of 195.27 g/mol, XLogP of 0.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylthiatriazol-3-ium-5-thiolate is sourced from PubChem (CID 13011684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).