2-(4-chlorophenoxy)-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide

C17H22ClN5O4S — CID 3178044

IUPAC2-(4-chlorophenoxy)-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide
SMILESCOCCCn1c(C)nnc1SCC(=O)NNC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClN5O4S/c1-12-19-22-17(23(12)8-3-9-26-2)28-11-16(25)21-20-15(24)10-27-14-6-4-13(18)5-7-14/h4-7H,3,8-11H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyNQRNWCZOZLWPAX-UHFFFAOYSA-N
MW427.91 g/mol
LogP1.59
Rot. Bonds10

About 2-(4-chlorophenoxy)-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide

2-(4-chlorophenoxy)-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide (PubChem CID 3178044) has the molecular formula C17H22ClN5O4S and a molecular weight of 427.91 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide
PubChem CID3178044
Molecular FormulaC17H22ClN5O4S
Molecular Weight427.91 g/mol
Exact Mass427.11
IUPAC Name2-(4-chlorophenoxy)-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide
SMILESCOCCCn1c(C)nnc1SCC(=O)NNC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClN5O4S/c1-12-19-22-17(23(12)8-3-9-26-2)28-11-16(25)21-20-15(24)10-27-14-6-4-13(18)5-7-14/h4-7H,3,8-11H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyNQRNWCZOZLWPAX-UHFFFAOYSA-N
XLogP1.59
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(4-chlorophenoxy)-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-(2-{5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-ylthio}acetyla mino)acetate
CID 664891
2-(4-chlorophenoxy)-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide
CID 2562649
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylacetamide
CID 2660046
2-[4-(2-Methoxy-ethyl)-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 648951
2-[5-(4-Chloro-phenoxymethyl)-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-methyl-acetamide
CID 651027
2-[[5-[(4-Chlorophenoxy)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 653495
2-[5-(4-Chloro-phenoxymethyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-cyclohexyl-acetamide
CID 654951
ethyl 2-(2-((4-allyl-5-((4-chlorophenoxy)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)acetate
CID 666144
2-[5-(4-Chloro-phenoxymethyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-N-cyclopentyl-acetamide
CID 1154882
(4-Chloro-phenoxy)-acetic acid N'-[2-(4,5-dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 2565392
2-(4-chlorophenoxy)-N'-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide
CID 7675534
2-({4-allyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N'-benzylideneacetohydrazide
CID 9564768

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide?
The IUPAC name of 2-(4-chlorophenoxy)-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide (CID 3178044) is 2-(4-chlorophenoxy)-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide?
The canonical SMILES for 2-(4-chlorophenoxy)-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide is COCCCn1c(C)nnc1SCC(=O)NNC(=O)COc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide?
The InChIKey is NQRNWCZOZLWPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O4S/c1-12-19-22-17(23(12)8-3-9-26-2)28-11-16(25)21-20-15(24)10-27-14-6-4-13(18)5-7-14/h4-7H,3,8-11H2,1-2H3,(H,20,24)(H,21,25).
What are the key properties of 2-(4-chlorophenoxy)-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide?
2-(4-chlorophenoxy)-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide has a molecular weight of 427.91 g/mol, XLogP of 1.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]acetohydrazide is sourced from PubChem (CID 3178044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).