3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridazine-4-carbothioamide

C9H11N7S — CID 80511449

IUPAC3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridazine-4-carbothioamide
SMILESCn1cnnc1CNc1nnccc1C(N)=S
InChIInChI=1S/C9H11N7S/c1-16-5-13-14-7(16)4-11-9-6(8(10)17)2-3-12-15-9/h2-3,5H,4H2,1H3,(H2,10,17)(H,11,15)
InChIKeyAWQCKCNNKKDFAK-UHFFFAOYSA-N
MW249.30 g/mol
LogP-0.15
Rot. Bonds4

About 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridazine-4-carbothioamide

3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridazine-4-carbothioamide (PubChem CID 80511449) has the molecular formula C9H11N7S and a molecular weight of 249.30 g/mol. Its IUPAC name is 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridazine-4-carbothioamide
PubChem CID80511449
Molecular FormulaC9H11N7S
Molecular Weight249.30 g/mol
Exact Mass249.08
IUPAC Name3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridazine-4-carbothioamide
SMILESCn1cnnc1CNc1nnccc1C(N)=S
InChIInChI=1S/C9H11N7S/c1-16-5-13-14-7(16)4-11-9-6(8(10)17)2-3-12-15-9/h2-3,5H,4H2,1H3,(H2,10,17)(H,11,15)
InChIKeyAWQCKCNNKKDFAK-UHFFFAOYSA-N
XLogP-0.15
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridazine-4-carbothioamide?
The IUPAC name of 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridazine-4-carbothioamide (CID 80511449) is 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridazine-4-carbothioamide.
What is the SMILES notation for 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridazine-4-carbothioamide?
The canonical SMILES for 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridazine-4-carbothioamide is Cn1cnnc1CNc1nnccc1C(N)=S.
What is the InChIKey of 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridazine-4-carbothioamide?
The InChIKey is AWQCKCNNKKDFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7S/c1-16-5-13-14-7(16)4-11-9-6(8(10)17)2-3-12-15-9/h2-3,5H,4H2,1H3,(H2,10,17)(H,11,15).
What are the key properties of 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridazine-4-carbothioamide?
3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridazine-4-carbothioamide has a molecular weight of 249.30 g/mol, XLogP of -0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridazine-4-carbothioamide is sourced from PubChem (CID 80511449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).