3-chloro-5-(2-methyltriazol-4-yl)-1H-pyridazine-6-thione

C7H6ClN5S — CID 131160578

IUPAC3-chloro-5-(2-methyltriazol-4-yl)-1H-pyridazine-6-thione
SMILESCn1ncc(-c2cc(Cl)n[nH]c2=S)n1
InChIInChI=1S/C7H6ClN5S/c1-13-9-3-5(12-13)4-2-6(8)10-11-7(4)14/h2-3H,1H3,(H,11,14)
InChIKeyDAFHSCJZYRHYGE-UHFFFAOYSA-N
MW227.68 g/mol
LogP1.59
Rot. Bonds1

About 3-chloro-5-(2-methyltriazol-4-yl)-1H-pyridazine-6-thione

3-chloro-5-(2-methyltriazol-4-yl)-1H-pyridazine-6-thione (PubChem CID 131160578) has the molecular formula C7H6ClN5S and a molecular weight of 227.68 g/mol. Its IUPAC name is 3-chloro-5-(2-methyltriazol-4-yl)-1H-pyridazine-6-thione.

Molecular Properties

Compound Name3-chloro-5-(2-methyltriazol-4-yl)-1H-pyridazine-6-thione
PubChem CID131160578
Molecular FormulaC7H6ClN5S
Molecular Weight227.68 g/mol
Exact Mass227.00
IUPAC Name3-chloro-5-(2-methyltriazol-4-yl)-1H-pyridazine-6-thione
SMILESCn1ncc(-c2cc(Cl)n[nH]c2=S)n1
InChIInChI=1S/C7H6ClN5S/c1-13-9-3-5(12-13)4-2-6(8)10-11-7(4)14/h2-3H,1H3,(H,11,14)
InChIKeyDAFHSCJZYRHYGE-UHFFFAOYSA-N
XLogP1.59
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.68
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methyltriazol-4-yl)-1H-pyridazine-6-thione
CID 130649773

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(2-methyltriazol-4-yl)-1H-pyridazine-6-thione?
The IUPAC name of 3-chloro-5-(2-methyltriazol-4-yl)-1H-pyridazine-6-thione (CID 131160578) is 3-chloro-5-(2-methyltriazol-4-yl)-1H-pyridazine-6-thione.
What is the SMILES notation for 3-chloro-5-(2-methyltriazol-4-yl)-1H-pyridazine-6-thione?
The canonical SMILES for 3-chloro-5-(2-methyltriazol-4-yl)-1H-pyridazine-6-thione is Cn1ncc(-c2cc(Cl)n[nH]c2=S)n1.
What is the InChIKey of 3-chloro-5-(2-methyltriazol-4-yl)-1H-pyridazine-6-thione?
The InChIKey is DAFHSCJZYRHYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN5S/c1-13-9-3-5(12-13)4-2-6(8)10-11-7(4)14/h2-3H,1H3,(H,11,14).
What are the key properties of 3-chloro-5-(2-methyltriazol-4-yl)-1H-pyridazine-6-thione?
3-chloro-5-(2-methyltriazol-4-yl)-1H-pyridazine-6-thione has a molecular weight of 227.68 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(2-methyltriazol-4-yl)-1H-pyridazine-6-thione is sourced from PubChem (CID 131160578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).