2-(4-chlorophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide

C13H14ClN5O3S — CID 2562649

IUPAC2-(4-chlorophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide
SMILESCn1cnnc1SCC(=O)NNC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN5O3S/c1-19-8-15-18-13(19)23-7-12(21)17-16-11(20)6-22-10-4-2-9(14)3-5-10/h2-5,8H,6-7H2,1H3,(H,16,20)(H,17,21)
InChIKeyXJTKGPUQEXAAQD-UHFFFAOYSA-N
MW355.81 g/mol
LogP0.79
Rot. Bonds6

About 2-(4-chlorophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide

2-(4-chlorophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide (PubChem CID 2562649) has the molecular formula C13H14ClN5O3S and a molecular weight of 355.81 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide
PubChem CID2562649
Molecular FormulaC13H14ClN5O3S
Molecular Weight355.81 g/mol
Exact Mass355.05
IUPAC Name2-(4-chlorophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide
SMILESCn1cnnc1SCC(=O)NNC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN5O3S/c1-19-8-15-18-13(19)23-7-12(21)17-16-11(20)6-22-10-4-2-9(14)3-5-10/h2-5,8H,6-7H2,1H3,(H,16,20)(H,17,21)
InChIKeyXJTKGPUQEXAAQD-UHFFFAOYSA-N
XLogP0.79
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.81
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide?
The IUPAC name of 2-(4-chlorophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide (CID 2562649) is 2-(4-chlorophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide?
The canonical SMILES for 2-(4-chlorophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide is Cn1cnnc1SCC(=O)NNC(=O)COc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide?
The InChIKey is XJTKGPUQEXAAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O3S/c1-19-8-15-18-13(19)23-7-12(21)17-16-11(20)6-22-10-4-2-9(14)3-5-10/h2-5,8H,6-7H2,1H3,(H,16,20)(H,17,21).
What are the key properties of 2-(4-chlorophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide?
2-(4-chlorophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide has a molecular weight of 355.81 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide is sourced from PubChem (CID 2562649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).