N'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide

C21H21Cl2N5O3 — CID 55883015

IUPACN'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide
SMILESCc1ccc(-n2nnc(C(=O)NNC(=O)CCCOc3ccc(Cl)cc3Cl)c2C)cc1
InChIInChI=1S/C21H21Cl2N5O3/c1-13-5-8-16(9-6-13)28-14(2)20(25-27-28)21(30)26-24-19(29)4-3-11-31-18-10-7-15(22)12-17(18)23/h5-10,12H,3-4,11H2,1-2H3,(H,24,29)(H,26,30)
InChIKeyOXEDPNDVXZONGA-UHFFFAOYSA-N
MW462.34 g/mol
LogP3.81
Rot. Bonds7

About N'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide

N'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide (PubChem CID 55883015) has the molecular formula C21H21Cl2N5O3 and a molecular weight of 462.34 g/mol. Its IUPAC name is N'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide
PubChem CID55883015
Molecular FormulaC21H21Cl2N5O3
Molecular Weight462.34 g/mol
Exact Mass461.10
IUPAC NameN'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide
SMILESCc1ccc(-n2nnc(C(=O)NNC(=O)CCCOc3ccc(Cl)cc3Cl)c2C)cc1
InChIInChI=1S/C21H21Cl2N5O3/c1-13-5-8-16(9-6-13)28-14(2)20(25-27-28)21(30)26-24-19(29)4-3-11-31-18-10-7-15(22)12-17(18)23/h5-10,12H,3-4,11H2,1-2H3,(H,24,29)(H,26,30)
InChIKeyOXEDPNDVXZONGA-UHFFFAOYSA-N
XLogP3.81
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-methylbenzohydrazide
CID 3270892
1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924
N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-phenylbenzohydrazide
CID 3267153
5-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamoyl]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide
CID 4849820
N'-[4-(2,4-dichlorophenoxy)butanoyl]-2-(2-methoxyethoxy)benzohydrazide
CID 17355597
4-(2,4-dichlorophenoxy)-N'-[2-(2,5-dimethylphenoxy)propanoyl]butanehydrazide
CID 4945005
4-(2,4-dichlorophenoxy)-N'-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]butanehydrazide
CID 9404560
N-(2,5-dichlorophenyl)-5-(methoxymethyl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 16651608
N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide
CID 5229244
4-(2,4-dichlorophenoxy)-N-(3-methoxypropyl)butanamide
CID 2227549
N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-pentoxybenzohydrazide
CID 4935342
1-N',5-N'-bis[2-(2,4-dichlorophenoxy)acetyl]pentanedihydrazide
CID 3363801

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide?
The IUPAC name of N'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide (CID 55883015) is N'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide.
What is the SMILES notation for N'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide?
The canonical SMILES for N'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide is Cc1ccc(-n2nnc(C(=O)NNC(=O)CCCOc3ccc(Cl)cc3Cl)c2C)cc1.
What is the InChIKey of N'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide?
The InChIKey is OXEDPNDVXZONGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N5O3/c1-13-5-8-16(9-6-13)28-14(2)20(25-27-28)21(30)26-24-19(29)4-3-11-31-18-10-7-15(22)12-17(18)23/h5-10,12H,3-4,11H2,1-2H3,(H,24,29)(H,26,30).
What are the key properties of N'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide?
N'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide has a molecular weight of 462.34 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2,4-dichlorophenoxy)butanoyl]-5-methyl-1-(4-methylphenyl)triazole-4-carbohydrazide is sourced from PubChem (CID 55883015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).