1,4-diphenyl-1,2,4-triazol-4-ium-3-thiolate

C14H11N3S — CID 2780024

IUPAC1,4-diphenyl-1,2,4-triazol-4-ium-3-thiolate
SMILES[S-]c1nn(-c2ccccc2)c[n+]1-c1ccccc1
InChIInChI=1S/C14H11N3S/c18-14-15-17(13-9-5-2-6-10-13)11-16(14)12-7-3-1-4-8-12/h1-11H
InChIKeyVDBJKWKPEFYYRN-UHFFFAOYSA-N
MW253.33 g/mol
LogP2.05
Rot. Bonds2

About 1,4-diphenyl-1,2,4-triazol-4-ium-3-thiolate

1,4-diphenyl-1,2,4-triazol-4-ium-3-thiolate (PubChem CID 2780024) has the molecular formula C14H11N3S and a molecular weight of 253.33 g/mol. Its IUPAC name is 1,4-diphenyl-1,2,4-triazol-4-ium-3-thiolate.

Molecular Properties

Compound Name1,4-diphenyl-1,2,4-triazol-4-ium-3-thiolate
PubChem CID2780024
Molecular FormulaC14H11N3S
Molecular Weight253.33 g/mol
Exact Mass253.07
IUPAC Name1,4-diphenyl-1,2,4-triazol-4-ium-3-thiolate
SMILES[S-]c1nn(-c2ccccc2)c[n+]1-c1ccccc1
InChIInChI=1S/C14H11N3S/c18-14-15-17(13-9-5-2-6-10-13)11-16(14)12-7-3-1-4-8-12/h1-11H
InChIKeyVDBJKWKPEFYYRN-UHFFFAOYSA-N
XLogP2.05
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-diphenyl-1,2,4-triazol-4-ium-3-thiolate?
The IUPAC name of 1,4-diphenyl-1,2,4-triazol-4-ium-3-thiolate (CID 2780024) is 1,4-diphenyl-1,2,4-triazol-4-ium-3-thiolate.
What is the SMILES notation for 1,4-diphenyl-1,2,4-triazol-4-ium-3-thiolate?
The canonical SMILES for 1,4-diphenyl-1,2,4-triazol-4-ium-3-thiolate is [S-]c1nn(-c2ccccc2)c[n+]1-c1ccccc1.
What is the InChIKey of 1,4-diphenyl-1,2,4-triazol-4-ium-3-thiolate?
The InChIKey is VDBJKWKPEFYYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3S/c18-14-15-17(13-9-5-2-6-10-13)11-16(14)12-7-3-1-4-8-12/h1-11H.
What are the key properties of 1,4-diphenyl-1,2,4-triazol-4-ium-3-thiolate?
1,4-diphenyl-1,2,4-triazol-4-ium-3-thiolate has a molecular weight of 253.33 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diphenyl-1,2,4-triazol-4-ium-3-thiolate is sourced from PubChem (CID 2780024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).