4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboximidamide

C12H16N6OS — CID 81052383

IUPAC4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1c(Sc2n[nH]c(=O)n2CC)cc(C)nc1C
InChIInChI=1S/C12H16N6OS/c1-4-18-11(19)16-17-12(18)20-8-5-6(2)15-7(3)9(8)10(13)14/h5H,4H2,1-3H3,(H3,13,14)(H,16,19)
InChIKeyZJFBLKWSMJQFQO-UHFFFAOYSA-N
MW292.37 g/mol
LogP1.04
Rot. Bonds4

About 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboximidamide

4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboximidamide (PubChem CID 81052383) has the molecular formula C12H16N6OS and a molecular weight of 292.37 g/mol. Its IUPAC name is 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboximidamide
PubChem CID81052383
Molecular FormulaC12H16N6OS
Molecular Weight292.37 g/mol
Exact Mass292.11
IUPAC Name4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1c(Sc2n[nH]c(=O)n2CC)cc(C)nc1C
InChIInChI=1S/C12H16N6OS/c1-4-18-11(19)16-17-12(18)20-8-5-6(2)15-7(3)9(8)10(13)14/h5H,4H2,1-3H3,(H3,13,14)(H,16,19)
InChIKeyZJFBLKWSMJQFQO-UHFFFAOYSA-N
XLogP1.04
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboximidamide with MolForge

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Related Compounds

2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-6-methylpyridine-4-carboximidamide
CID 114769668
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzenecarboximidamide
CID 107931196
2,6-dimethyl-4-(1-methylimidazol-2-yl)sulfanylpyridine-3-carboximidamide
CID 81052305
4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2,6-dimethylpyridine-3-carboximidamide
CID 81052540
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanimidamide
CID 62882879
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-5-methylbenzoic acid
CID 55128803
4-ethyl-3-(2-hydrazinyl-6-methylpyrimidin-4-yl)sulfanyl-1H-1,2,4-triazol-5-one
CID 80928901
2,6-dimethyl-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]pyridine-3-carboximidamide
CID 81052617
4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carboximidamide
CID 81052236
2,6-dimethyl-4-(2-methylsulfonylethylsulfanyl)pyridine-3-carboximidamide
CID 81051551
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxybenzenecarboximidamide
CID 76975652
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanimidamide
CID 62882877

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboximidamide?
The IUPAC name of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboximidamide (CID 81052383) is 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboximidamide.
What is the SMILES notation for 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboximidamide?
The canonical SMILES for 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboximidamide is [H]/N=C(\N)c1c(Sc2n[nH]c(=O)n2CC)cc(C)nc1C.
What is the InChIKey of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboximidamide?
The InChIKey is ZJFBLKWSMJQFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6OS/c1-4-18-11(19)16-17-12(18)20-8-5-6(2)15-7(3)9(8)10(13)14/h5H,4H2,1-3H3,(H3,13,14)(H,16,19).
What are the key properties of 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboximidamide?
4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboximidamide has a molecular weight of 292.37 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2,6-dimethylpyridine-3-carboximidamide is sourced from PubChem (CID 81052383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).