3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanehydrazide

C13H17N5OS — CID 64560177

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanehydrazide
SMILESCc1nnc(SCC(C(=O)NN)c2ccccc2)n1C
InChIInChI=1S/C13H17N5OS/c1-9-16-17-13(18(9)2)20-8-11(12(19)15-14)10-6-4-3-5-7-10/h3-7,11H,8,14H2,1-2H3,(H,15,19)
InChIKeyZPMNPTBZJCDDJM-UHFFFAOYSA-N
MW291.38 g/mol
LogP0.99
Rot. Bonds5

About 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanehydrazide

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanehydrazide (PubChem CID 64560177) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanehydrazide.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanehydrazide
PubChem CID64560177
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanehydrazide
SMILESCc1nnc(SCC(C(=O)NN)c2ccccc2)n1C
InChIInChI=1S/C13H17N5OS/c1-9-16-17-13(18(9)2)20-8-11(12(19)15-14)10-6-4-3-5-7-10/h3-7,11H,8,14H2,1-2H3,(H,15,19)
InChIKeyZPMNPTBZJCDDJM-UHFFFAOYSA-N
XLogP0.99
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-phenylpropanehydrazide
CID 64559984
2-phenyl-3-pyridin-2-ylsulfanylpropanehydrazide
CID 64561520
2-(3-hydrazinyl-3-oxo-2-phenylpropyl)sulfanyl-N-methylacetamide
CID 114232081
3-(2-aminobutylsulfanyl)-2-phenylpropanehydrazide
CID 66227938
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropanehydrazide
CID 64560562
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]pentanehydrazide
CID 83048478
2-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanamide
CID 63466569
3-[(5-chloro-2-pyridinyl)sulfanyl]-2-phenylpropanehydrazide
CID 64560762
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylsulfanylethyl)acetamide
CID 7627027
3-(2-amino-6-chlorophenyl)sulfanyl-2-phenylpropanehydrazide
CID 64558643
3-(3-methoxypropylsulfanyl)-2-phenylpropanehydrazide
CID 64560373
methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate
CID 63465494

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanehydrazide?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanehydrazide (CID 64560177) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanehydrazide.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanehydrazide?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanehydrazide is Cc1nnc(SCC(C(=O)NN)c2ccccc2)n1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanehydrazide?
The InChIKey is ZPMNPTBZJCDDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-9-16-17-13(18(9)2)20-8-11(12(19)15-14)10-6-4-3-5-7-10/h3-7,11H,8,14H2,1-2H3,(H,15,19).
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanehydrazide?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanehydrazide has a molecular weight of 291.38 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylpropanehydrazide is sourced from PubChem (CID 64560177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).