[1,2,4]triazolo[4,3-a]pyridin-6-yl 6-imino-3-phenylpyridazine-1-carboximidothioate

C17H13N7S — CID 143662919

IUPAC[1,2,4]triazolo[4,3-a]pyridin-6-yl 6-imino-3-phenylpyridazine-1-carboximidothioate
SMILES[H]/N=C(/Sc1ccc2nncn2c1)n1nc(-c2ccccc2)cc/c1=N\[H]
InChIInChI=1S/C17H13N7S/c18-15-8-7-14(12-4-2-1-3-5-12)22-24(15)17(19)25-13-6-9-16-21-20-11-23(16)10-13/h1-11,18-19H/b18-15+,19-17+
InChIKeyLDHCPHPXADDKRZ-RZBFYTONSA-N
MW347.41 g/mol
LogP2.65
Rot. Bonds2

About [1,2,4]triazolo[4,3-a]pyridin-6-yl 6-imino-3-phenylpyridazine-1-carboximidothioate

[1,2,4]triazolo[4,3-a]pyridin-6-yl 6-imino-3-phenylpyridazine-1-carboximidothioate (PubChem CID 143662919) has the molecular formula C17H13N7S and a molecular weight of 347.41 g/mol. Its IUPAC name is [1,2,4]triazolo[4,3-a]pyridin-6-yl 6-imino-3-phenylpyridazine-1-carboximidothioate.

Molecular Properties

Compound Name[1,2,4]triazolo[4,3-a]pyridin-6-yl 6-imino-3-phenylpyridazine-1-carboximidothioate
PubChem CID143662919
Molecular FormulaC17H13N7S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Name[1,2,4]triazolo[4,3-a]pyridin-6-yl 6-imino-3-phenylpyridazine-1-carboximidothioate
SMILES[H]/N=C(/Sc1ccc2nncn2c1)n1nc(-c2ccccc2)cc/c1=N\[H]
InChIInChI=1S/C17H13N7S/c18-15-8-7-14(12-4-2-1-3-5-12)22-24(15)17(19)25-13-6-9-16-21-20-11-23(16)10-13/h1-11,18-19H/b18-15+,19-17+
InChIKeyLDHCPHPXADDKRZ-RZBFYTONSA-N
XLogP2.65
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [1,2,4]triazolo[4,3-a]pyridin-6-yl 6-imino-3-phenylpyridazine-1-carboximidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1,2,4]triazolo[4,3-a]pyridin-6-yl 6-imino-3-phenylpyridazine-1-carboximidothioate?
The IUPAC name of [1,2,4]triazolo[4,3-a]pyridin-6-yl 6-imino-3-phenylpyridazine-1-carboximidothioate (CID 143662919) is [1,2,4]triazolo[4,3-a]pyridin-6-yl 6-imino-3-phenylpyridazine-1-carboximidothioate.
What is the SMILES notation for [1,2,4]triazolo[4,3-a]pyridin-6-yl 6-imino-3-phenylpyridazine-1-carboximidothioate?
The canonical SMILES for [1,2,4]triazolo[4,3-a]pyridin-6-yl 6-imino-3-phenylpyridazine-1-carboximidothioate is [H]/N=C(/Sc1ccc2nncn2c1)n1nc(-c2ccccc2)cc/c1=N\[H].
What is the InChIKey of [1,2,4]triazolo[4,3-a]pyridin-6-yl 6-imino-3-phenylpyridazine-1-carboximidothioate?
The InChIKey is LDHCPHPXADDKRZ-RZBFYTONSA-N. The full InChI is InChI=1S/C17H13N7S/c18-15-8-7-14(12-4-2-1-3-5-12)22-24(15)17(19)25-13-6-9-16-21-20-11-23(16)10-13/h1-11,18-19H/b18-15+,19-17+.
What are the key properties of [1,2,4]triazolo[4,3-a]pyridin-6-yl 6-imino-3-phenylpyridazine-1-carboximidothioate?
[1,2,4]triazolo[4,3-a]pyridin-6-yl 6-imino-3-phenylpyridazine-1-carboximidothioate has a molecular weight of 347.41 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2,4]triazolo[4,3-a]pyridin-6-yl 6-imino-3-phenylpyridazine-1-carboximidothioate is sourced from PubChem (CID 143662919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).