1-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide

C9H17N5O2S — CID 107772080

IUPAC1-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide
SMILESCC(O)C(C)SCCn1cc(C(=O)NN)nn1
InChIInChI=1S/C9H17N5O2S/c1-6(15)7(2)17-4-3-14-5-8(12-13-14)9(16)11-10/h5-7,15H,3-4,10H2,1-2H3,(H,11,16)
InChIKeyKXEYVQGPUMTWJF-UHFFFAOYSA-N
MW259.33 g/mol
LogP-0.62
Rot. Bonds6

About 1-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide

1-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide (PubChem CID 107772080) has the molecular formula C9H17N5O2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide.

Molecular Properties

Compound Name1-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide
PubChem CID107772080
Molecular FormulaC9H17N5O2S
Molecular Weight259.33 g/mol
Exact Mass259.11
IUPAC Name1-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide
SMILESCC(O)C(C)SCCn1cc(C(=O)NN)nn1
InChIInChI=1S/C9H17N5O2S/c1-6(15)7(2)17-4-3-14-5-8(12-13-14)9(16)11-10/h5-7,15H,3-4,10H2,1-2H3,(H,11,16)
InChIKeyKXEYVQGPUMTWJF-UHFFFAOYSA-N
XLogP-0.62
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
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-[2-(3-aminobutylsulfanyl)ethyl]triazole-4-carbohydrazide
CID 66234837
1-[2-(3-amino-2-methylpropyl)sulfanylethyl]triazole-4-carbohydrazide
CID 66224490
1-[2-(2-methoxyethylsulfanyl)ethyl]triazole-4-carbohydrazide
CID 63580485
1-(2-methoxyethyl)triazole-4-carbohydrazide
CID 63587191
1-[2-(1-methylimidazol-2-yl)sulfanylethyl]triazole-4-carbohydrazide
CID 63581139
1-[2-(4-methylpentan-2-yloxy)ethyl]triazole-4-carbohydrazide
CID 63574398
1-[2-[propan-2-yl(propyl)amino]ethyl]triazole-4-carbohydrazide
CID 63574218
1-(2-cyclohexylsulfanylethyl)triazole-4-carbohydrazide
CID 63580319
1-[2-[2-cyanopropyl(methyl)amino]ethyl]triazole-4-carbohydrazide
CID 63583580
1-[2-(2-amino-5-chlorophenyl)sulfanylethyl]triazole-4-carbohydrazide
CID 79528117
1-(2-thiophen-2-ylsulfanylethyl)triazole-4-carbohydrazide
CID 63581173
1-[2-[bis(cyanomethyl)amino]ethyl]triazole-4-carbohydrazide
CID 63569212

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide?
The IUPAC name of 1-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide (CID 107772080) is 1-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide.
What is the SMILES notation for 1-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide?
The canonical SMILES for 1-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide is CC(O)C(C)SCCn1cc(C(=O)NN)nn1.
What is the InChIKey of 1-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide?
The InChIKey is KXEYVQGPUMTWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O2S/c1-6(15)7(2)17-4-3-14-5-8(12-13-14)9(16)11-10/h5-7,15H,3-4,10H2,1-2H3,(H,11,16).
What are the key properties of 1-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide?
1-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide has a molecular weight of 259.33 g/mol, XLogP of -0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide is sourced from PubChem (CID 107772080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).