2H-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazine-1-thione

C8H5N5S — CID 135412971

IUPAC2H-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazine-1-thione
SMILESS=c1[nH]nc2nnc3ccccc3n12
InChIInChI=1S/C8H5N5S/c14-8-12-11-7-10-9-5-3-1-2-4-6(5)13(7)8/h1-4H,(H,12,14)
InChIKeyJWXIEVCLWJHLBS-UHFFFAOYSA-N
MW203.23 g/mol
LogP1.34
Rot. Bonds

About 2H-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazine-1-thione

2H-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazine-1-thione (PubChem CID 135412971) has the molecular formula C8H5N5S and a molecular weight of 203.23 g/mol. Its IUPAC name is 2H-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazine-1-thione.

Molecular Properties

Compound Name2H-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazine-1-thione
PubChem CID135412971
Molecular FormulaC8H5N5S
Molecular Weight203.23 g/mol
Exact Mass203.03
IUPAC Name2H-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazine-1-thione
SMILESS=c1[nH]nc2nnc3ccccc3n12
InChIInChI=1S/C8H5N5S/c14-8-12-11-7-10-9-5-3-1-2-4-6(5)13(7)8/h1-4H,(H,12,14)
InChIKeyJWXIEVCLWJHLBS-UHFFFAOYSA-N
XLogP1.34
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.23
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_K(2)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-Anilino-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 667525
4-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 3863985
5-Amino-4-phenyl-4H-(1,2,4)triazole-3-thiol
CID 786455
(1,2,4)Triazolo(4,3-a)quinoxaline-1,4(2H,5H)-dithione
CID 5300057
9-methyl-9H-[1,2,4]triazolo[4,3-a]benzimidazole-3-thiol
CID 703960
4-Phenyl-4H-1,2,4-triazole-3-thiol
CID 786454
4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 20225721
4-(4-Fluorophenyl)-4h-1,2,4-triazole-3-thiol
CID 29064827
3-amino-4-(3-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 64573228
3-amino-4-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 64573447
4-Amino-3-anilino-4h-1,2,4-triazole-5-thiol
CID 129876681
5-Methyl-2,4-dihydro-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine-1-thione
CID 139216641

Frequently Asked Questions

What is the IUPAC name of 2H-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazine-1-thione?
The IUPAC name of 2H-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazine-1-thione (CID 135412971) is 2H-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazine-1-thione.
What is the SMILES notation for 2H-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazine-1-thione?
The canonical SMILES for 2H-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazine-1-thione is S=c1[nH]nc2nnc3ccccc3n12.
What is the InChIKey of 2H-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazine-1-thione?
The InChIKey is JWXIEVCLWJHLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N5S/c14-8-12-11-7-10-9-5-3-1-2-4-6(5)13(7)8/h1-4H,(H,12,14).
What are the key properties of 2H-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazine-1-thione?
2H-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazine-1-thione has a molecular weight of 203.23 g/mol, XLogP of 1.34, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-[1,2,4]triazolo[3,4-c][1,2,4]benzotriazine-1-thione is sourced from PubChem (CID 135412971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).