1-(1-methylsulfonylpiperidin-4-yl)triazole-4-carbohydrazide

C9H16N6O3S — CID 135077706

IUPAC1-(1-methylsulfonylpiperidin-4-yl)triazole-4-carbohydrazide
SMILESCS(=O)(=O)N1CCC(n2cc(C(=O)NN)nn2)CC1
InChIInChI=1S/C9H16N6O3S/c1-19(17,18)14-4-2-7(3-5-14)15-6-8(12-13-15)9(16)11-10/h6-7H,2-5,10H2,1H3,(H,11,16)
InChIKeyDTKQEJVVFKDSMS-UHFFFAOYSA-N
MW288.33 g/mol
LogP-1.52
Rot. Bonds3

About 1-(1-methylsulfonylpiperidin-4-yl)triazole-4-carbohydrazide

1-(1-methylsulfonylpiperidin-4-yl)triazole-4-carbohydrazide (PubChem CID 135077706) has the molecular formula C9H16N6O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 1-(1-methylsulfonylpiperidin-4-yl)triazole-4-carbohydrazide.

Molecular Properties

Compound Name1-(1-methylsulfonylpiperidin-4-yl)triazole-4-carbohydrazide
PubChem CID135077706
Molecular FormulaC9H16N6O3S
Molecular Weight288.33 g/mol
Exact Mass288.10
IUPAC Name1-(1-methylsulfonylpiperidin-4-yl)triazole-4-carbohydrazide
SMILESCS(=O)(=O)N1CCC(n2cc(C(=O)NN)nn2)CC1
InChIInChI=1S/C9H16N6O3S/c1-19(17,18)14-4-2-7(3-5-14)15-6-8(12-13-15)9(16)11-10/h6-7H,2-5,10H2,1H3,(H,11,16)
InChIKeyDTKQEJVVFKDSMS-UHFFFAOYSA-N
XLogP-1.52
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 5-1.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3-Sulfanylpropanoyl)piperidin-4-yl]triazole-4-carboxamide
CID 177680691
Tert-butyl 4-[4-(hydrazinecarbonyl)triazol-1-yl]piperidine-1-carboxylate
CID 51050304
1-Piperidin-4-yltriazole-4-carbohydrazide
CID 63992985
1-(1-Ethylpiperidin-4-yl)triazole-4-carbohydrazide
CID 135077380
1-(1-Acetylpiperidin-4-yl)triazole-4-carbohydrazide
CID 135077480
1-(1-Propanoylpiperidin-4-yl)triazole-4-carbohydrazide
CID 135077580
1-(1-Butanoylpiperidin-4-yl)triazole-4-carbohydrazide
CID 135077581
1-(1-Methylpiperidin-4-yl)triazole-4-carbohydrazide
CID 135086119
1-({(2S,4S)-1-[(Dimethylamino)sulfonyl]-4-fluorotetrahydro-1H-pyrrol-2-YL}methyl)-1H-1,2,3-triazole-4-carboxamide
CID 137902119
1-[[1-(Dimethylsulfamoyl)-4-fluoropyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171148760
(1-methyl-1H-1,2,3-triazol-4-yl)(4-(methylsulfonyl)piperazin-1-yl)methanone
CID 45497200
1-methyl-N-piperidin-1-yltriazole-4-carboxamide
CID 68703710

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonylpiperidin-4-yl)triazole-4-carbohydrazide?
The IUPAC name of 1-(1-methylsulfonylpiperidin-4-yl)triazole-4-carbohydrazide (CID 135077706) is 1-(1-methylsulfonylpiperidin-4-yl)triazole-4-carbohydrazide.
What is the SMILES notation for 1-(1-methylsulfonylpiperidin-4-yl)triazole-4-carbohydrazide?
The canonical SMILES for 1-(1-methylsulfonylpiperidin-4-yl)triazole-4-carbohydrazide is CS(=O)(=O)N1CCC(n2cc(C(=O)NN)nn2)CC1.
What is the InChIKey of 1-(1-methylsulfonylpiperidin-4-yl)triazole-4-carbohydrazide?
The InChIKey is DTKQEJVVFKDSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O3S/c1-19(17,18)14-4-2-7(3-5-14)15-6-8(12-13-15)9(16)11-10/h6-7H,2-5,10H2,1H3,(H,11,16).
What are the key properties of 1-(1-methylsulfonylpiperidin-4-yl)triazole-4-carbohydrazide?
1-(1-methylsulfonylpiperidin-4-yl)triazole-4-carbohydrazide has a molecular weight of 288.33 g/mol, XLogP of -1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfonylpiperidin-4-yl)triazole-4-carbohydrazide is sourced from PubChem (CID 135077706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).