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

C12H17N7S — CID 80515847

IUPAC5,6-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide
SMILES[H]/N=C(\N)c1c(Sc2nncn2C)nnc(CC)c1CC
InChIInChI=1S/C12H17N7S/c1-4-7-8(5-2)16-17-11(9(7)10(13)14)20-12-18-15-6-19(12)3/h6H,4-5H2,1-3H3,(H3,13,14)
InChIKeyOOSZAEJCIUOBKI-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.17
Rot. Bonds5

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

5,6-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide (PubChem CID 80515847) has the molecular formula C12H17N7S and a molecular weight of 291.38 g/mol. Its IUPAC name is 5,6-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide.

Molecular Properties

Compound Name5,6-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide
PubChem CID80515847
Molecular FormulaC12H17N7S
Molecular Weight291.38 g/mol
Exact Mass291.13
IUPAC Name5,6-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide
SMILES[H]/N=C(\N)c1c(Sc2nncn2C)nnc(CC)c1CC
InChIInChI=1S/C12H17N7S/c1-4-7-8(5-2)16-17-11(9(7)10(13)14)20-12-18-15-6-19(12)3/h6H,4-5H2,1-3H3,(H3,13,14)
InChIKeyOOSZAEJCIUOBKI-UHFFFAOYSA-N
XLogP1.17
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5,6-diethyl-3-(2-methylpropylsulfanyl)pyridazine-4-carboximidamide
CID 80515805
3-butan-2-ylsulfanyl-5,6-diethylpyridazine-4-carboximidamide
CID 80515568
5,6-diethyl-3-(4-hydroxybutan-2-ylsulfanyl)pyridazine-4-carboximidamide
CID 80515382
3-(dipropylamino)-5,6-diethylpyridazine-4-carboximidamide
CID 80513125
3-(3,5-dimethylpyrazol-1-yl)-5,6-diethylpyridazine-4-carboximidamide
CID 80513511
4-chloro-5-ethyl-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
CID 63730609
5,6-diethyl-3-[methyl(propyl)amino]pyridazine-4-carboximidamide
CID 80512941
5,6-diethyl-3-(2-ethylimidazol-1-yl)pyridazine-4-carboximidamide
CID 80513406
5,6-diethyl-3-[ethyl(propan-2-yl)amino]pyridazine-4-carboximidamide
CID 80513182
3-[butan-2-yl(ethyl)amino]-5,6-diethylpyridazine-4-carboximidamide
CID 80513030
5,6-diethyl-3-thiomorpholin-4-ylpyridazine-4-carboximidamide
CID 80513327
5,6-diethyl-3-(2-methylpropoxy)pyridazine-4-carboximidamide
CID 80514321

Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide?
The IUPAC name of 5,6-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide (CID 80515847) is 5,6-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide.
What is the SMILES notation for 5,6-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide?
The canonical SMILES for 5,6-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide is [H]/N=C(\N)c1c(Sc2nncn2C)nnc(CC)c1CC.
What is the InChIKey of 5,6-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide?
The InChIKey is OOSZAEJCIUOBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7S/c1-4-7-8(5-2)16-17-11(9(7)10(13)14)20-12-18-15-6-19(12)3/h6H,4-5H2,1-3H3,(H3,13,14).
What are the key properties of 5,6-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide?
5,6-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide has a molecular weight of 291.38 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide is sourced from PubChem (CID 80515847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).