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

C9H18N6OS — CID 66234837

IUPAC1-[2-(3-aminobutylsulfanyl)ethyl]triazole-4-carbohydrazide
SMILESCC(N)CCSCCn1cc(C(=O)NN)nn1
InChIInChI=1S/C9H18N6OS/c1-7(10)2-4-17-5-3-15-6-8(13-14-15)9(16)12-11/h6-7H,2-5,10-11H2,1H3,(H,12,16)
InChIKeyJLUYREHYLXFECT-UHFFFAOYSA-N
MW258.35 g/mol
LogP-0.65
Rot. Bonds7

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

1-[2-(3-aminobutylsulfanyl)ethyl]triazole-4-carbohydrazide (PubChem CID 66234837) has the molecular formula C9H18N6OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 1-[2-(3-aminobutylsulfanyl)ethyl]triazole-4-carbohydrazide.

Molecular Properties

Compound Name1-[2-(3-aminobutylsulfanyl)ethyl]triazole-4-carbohydrazide
PubChem CID66234837
Molecular FormulaC9H18N6OS
Molecular Weight258.35 g/mol
Exact Mass258.13
IUPAC Name1-[2-(3-aminobutylsulfanyl)ethyl]triazole-4-carbohydrazide
SMILESCC(N)CCSCCn1cc(C(=O)NN)nn1
InChIInChI=1S/C9H18N6OS/c1-7(10)2-4-17-5-3-15-6-8(13-14-15)9(16)12-11/h6-7H,2-5,10-11H2,1H3,(H,12,16)
InChIKeyJLUYREHYLXFECT-UHFFFAOYSA-N
XLogP-0.65
TPSA111.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(2-methoxyethylsulfanyl)ethyl]triazole-4-carbohydrazide
CID 63580485
1-[2-(3-amino-2-methylpropyl)sulfanylethyl]triazole-4-carbohydrazide
CID 66224490
1-[2-(3-hydroxybutan-2-ylsulfanyl)ethyl]triazole-4-carbohydrazide
CID 107772080
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-(furan-2-ylmethylsulfanyl)ethyl]triazole-4-carbohydrazide
CID 63581379
1-[2-[propan-2-yl(propyl)amino]ethyl]triazole-4-carbohydrazide
CID 63574218
1-(2-cyclohexylsulfanylethyl)triazole-4-carbohydrazide
CID 63580319
1-[2-(2-methoxyethylsulfanyl)ethyl]triazole-4-carboxylic acid
CID 43445808
1-[2-(2-amino-5-chlorophenyl)sulfanylethyl]triazole-4-carbohydrazide
CID 79528117
1-(2-thiophen-2-ylsulfanylethyl)triazole-4-carbohydrazide
CID 63581173

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminobutylsulfanyl)ethyl]triazole-4-carbohydrazide?
The IUPAC name of 1-[2-(3-aminobutylsulfanyl)ethyl]triazole-4-carbohydrazide (CID 66234837) is 1-[2-(3-aminobutylsulfanyl)ethyl]triazole-4-carbohydrazide.
What is the SMILES notation for 1-[2-(3-aminobutylsulfanyl)ethyl]triazole-4-carbohydrazide?
The canonical SMILES for 1-[2-(3-aminobutylsulfanyl)ethyl]triazole-4-carbohydrazide is CC(N)CCSCCn1cc(C(=O)NN)nn1.
What is the InChIKey of 1-[2-(3-aminobutylsulfanyl)ethyl]triazole-4-carbohydrazide?
The InChIKey is JLUYREHYLXFECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N6OS/c1-7(10)2-4-17-5-3-15-6-8(13-14-15)9(16)12-11/h6-7H,2-5,10-11H2,1H3,(H,12,16).
What are the key properties of 1-[2-(3-aminobutylsulfanyl)ethyl]triazole-4-carbohydrazide?
1-[2-(3-aminobutylsulfanyl)ethyl]triazole-4-carbohydrazide has a molecular weight of 258.35 g/mol, XLogP of -0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminobutylsulfanyl)ethyl]triazole-4-carbohydrazide is sourced from PubChem (CID 66234837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).