1-methyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione

C7H13N3S — CID 71770452

IUPAC1-methyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione
SMILESCC1NC(=S)N2CCCCN12
InChIInChI=1S/C7H13N3S/c1-6-8-7(11)10-5-3-2-4-9(6)10/h6H,2-5H2,1H3,(H,8,11)
InChIKeyHSFBOUVNTYTRTA-UHFFFAOYSA-N
MW171.27 g/mol
LogP0.53
Rot. Bonds

About 1-methyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione

1-methyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione (PubChem CID 71770452) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is 1-methyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione.

Molecular Properties

Compound Name1-methyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione
PubChem CID71770452
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Name1-methyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione
SMILESCC1NC(=S)N2CCCCN12
InChIInChI=1S/C7H13N3S/c1-6-8-7(11)10-5-3-2-4-9(6)10/h6H,2-5H2,1H3,(H,8,11)
InChIKeyHSFBOUVNTYTRTA-UHFFFAOYSA-N
XLogP0.53
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-methyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione?
The IUPAC name of 1-methyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione (CID 71770452) is 1-methyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione.
What is the SMILES notation for 1-methyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione?
The canonical SMILES for 1-methyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione is CC1NC(=S)N2CCCCN12.
What is the InChIKey of 1-methyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione?
The InChIKey is HSFBOUVNTYTRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-6-8-7(11)10-5-3-2-4-9(6)10/h6H,2-5H2,1H3,(H,8,11).
What are the key properties of 1-methyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione?
1-methyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione has a molecular weight of 171.27 g/mol, XLogP of 0.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,2,5,6,7,8-hexahydro-[1,2,4]triazolo[1,2-a]pyridazine-3-thione is sourced from PubChem (CID 71770452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).