5,6-diethyl-3-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyridazine-4-carbothioamide

C12H16N6OS — CID 106597120

IUPAC5,6-diethyl-3-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyridazine-4-carbothioamide
SMILESCCc1nnc(Oc2ncn(C)n2)c(C(N)=S)c1CC
InChIInChI=1S/C12H16N6OS/c1-4-7-8(5-2)15-16-11(9(7)10(13)20)19-12-14-6-18(3)17-12/h6H,4-5H2,1-3H3,(H2,13,20)
InChIKeyIDNMFAYKAVPCQO-UHFFFAOYSA-N
MW292.37 g/mol
LogP1.16
Rot. Bonds5

About 5,6-diethyl-3-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyridazine-4-carbothioamide

5,6-diethyl-3-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyridazine-4-carbothioamide (PubChem CID 106597120) has the molecular formula C12H16N6OS and a molecular weight of 292.37 g/mol. Its IUPAC name is 5,6-diethyl-3-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyridazine-4-carbothioamide.

Molecular Properties

Compound Name5,6-diethyl-3-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyridazine-4-carbothioamide
PubChem CID106597120
Molecular FormulaC12H16N6OS
Molecular Weight292.37 g/mol
Exact Mass292.11
IUPAC Name5,6-diethyl-3-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyridazine-4-carbothioamide
SMILESCCc1nnc(Oc2ncn(C)n2)c(C(N)=S)c1CC
InChIInChI=1S/C12H16N6OS/c1-4-7-8(5-2)15-16-11(9(7)10(13)20)19-12-14-6-18(3)17-12/h6H,4-5H2,1-3H3,(H2,13,20)
InChIKeyIDNMFAYKAVPCQO-UHFFFAOYSA-N
XLogP1.16
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 51.16
H-Bond Donors ≤ 51
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 5,6-diethyl-3-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyridazine-4-carbothioamide?
The IUPAC name of 5,6-diethyl-3-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyridazine-4-carbothioamide (CID 106597120) is 5,6-diethyl-3-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyridazine-4-carbothioamide.
What is the SMILES notation for 5,6-diethyl-3-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyridazine-4-carbothioamide?
The canonical SMILES for 5,6-diethyl-3-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyridazine-4-carbothioamide is CCc1nnc(Oc2ncn(C)n2)c(C(N)=S)c1CC.
What is the InChIKey of 5,6-diethyl-3-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyridazine-4-carbothioamide?
The InChIKey is IDNMFAYKAVPCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6OS/c1-4-7-8(5-2)15-16-11(9(7)10(13)20)19-12-14-6-18(3)17-12/h6H,4-5H2,1-3H3,(H2,13,20).
What are the key properties of 5,6-diethyl-3-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyridazine-4-carbothioamide?
5,6-diethyl-3-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyridazine-4-carbothioamide has a molecular weight of 292.37 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyridazine-4-carbothioamide is sourced from PubChem (CID 106597120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).