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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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).