azanium 5,6-diphenyl-1,2,4-triazine-3-thiolate

C15H14N4S — CID 3043862

IUPACazanium 5,6-diphenyl-1,2,4-triazine-3-thiolate
SMILES[NH4+].[S-]c1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C15H11N3S.H3N/c19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12;/h1-10H,(H,16,18,19);1H3
InChIKeyOVHSVTYEKDVHQH-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.49
Rot. Bonds2

About azanium 5,6-diphenyl-1,2,4-triazine-3-thiolate

azanium 5,6-diphenyl-1,2,4-triazine-3-thiolate (PubChem CID 3043862) has the molecular formula C15H14N4S and a molecular weight of 282.37 g/mol. Its IUPAC name is azanium 5,6-diphenyl-1,2,4-triazine-3-thiolate.

Molecular Properties

Compound Nameazanium 5,6-diphenyl-1,2,4-triazine-3-thiolate
PubChem CID3043862
Molecular FormulaC15H14N4S
Molecular Weight282.37 g/mol
Exact Mass282.09
IUPAC Nameazanium 5,6-diphenyl-1,2,4-triazine-3-thiolate
SMILES[NH4+].[S-]c1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C15H11N3S.H3N/c19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12;/h1-10H,(H,16,18,19);1H3
InChIKeyOVHSVTYEKDVHQH-UHFFFAOYSA-N
XLogP3.49
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 azanium 5,6-diphenyl-1,2,4-triazine-3-thiolate?
The IUPAC name of azanium 5,6-diphenyl-1,2,4-triazine-3-thiolate (CID 3043862) is azanium 5,6-diphenyl-1,2,4-triazine-3-thiolate.
What is the SMILES notation for azanium 5,6-diphenyl-1,2,4-triazine-3-thiolate?
The canonical SMILES for azanium 5,6-diphenyl-1,2,4-triazine-3-thiolate is [NH4+].[S-]c1nnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of azanium 5,6-diphenyl-1,2,4-triazine-3-thiolate?
The InChIKey is OVHSVTYEKDVHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3S.H3N/c19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12;/h1-10H,(H,16,18,19);1H3.
What are the key properties of azanium 5,6-diphenyl-1,2,4-triazine-3-thiolate?
azanium 5,6-diphenyl-1,2,4-triazine-3-thiolate has a molecular weight of 282.37 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 5,6-diphenyl-1,2,4-triazine-3-thiolate is sourced from PubChem (CID 3043862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).