2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide

C16H23N5OS — CID 16637118

IUPAC2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
SMILESCCn1c(SCC(=O)NN)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23N5OS/c1-5-21-14(19-20-15(21)23-10-13(22)18-17)11-6-8-12(9-7-11)16(2,3)4/h6-9H,5,10,17H2,1-4H3,(H,18,22)
InChIKeyLCNYLQRZYLLEDG-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.34
Rot. Bonds5

About 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide

2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide (PubChem CID 16637118) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide.

Molecular Properties

Compound Name2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
PubChem CID16637118
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC Name2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
SMILESCCn1c(SCC(=O)NN)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23N5OS/c1-5-21-14(19-20-15(21)23-10-13(22)18-17)11-6-8-12(9-7-11)16(2,3)4/h6-9H,5,10,17H2,1-4H3,(H,18,22)
InChIKeyLCNYLQRZYLLEDG-UHFFFAOYSA-N
XLogP2.34
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.34
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

2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 51140495
N-(2-tert-butylphenyl)-2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3279121
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 3895869
4-tert-butyl-N-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
CID 7625638
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 29324963
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 3773816
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 17303087
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 3993718
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 55319691
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide
CID 6867126
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-pyridin-4-ylethylideneamino)acetamide
CID 1393604
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 135558920

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide (CID 16637118) is 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide.
What is the SMILES notation for 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide is CCn1c(SCC(=O)NN)nnc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
The InChIKey is LCNYLQRZYLLEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-5-21-14(19-20-15(21)23-10-13(22)18-17)11-6-8-12(9-7-11)16(2,3)4/h6-9H,5,10,17H2,1-4H3,(H,18,22).
What are the key properties of 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide?
2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide has a molecular weight of 333.46 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butylphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide is sourced from PubChem (CID 16637118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).