N'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide

C21H23N5O3 — CID 55854065

IUPACN'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide
SMILESCc1cccc(-n2nnc(C(=O)NNC(=O)COc3cc(C)ccc3C)c2C)c1
InChIInChI=1S/C21H23N5O3/c1-13-6-5-7-17(10-13)26-16(4)20(23-25-26)21(28)24-22-19(27)12-29-18-11-14(2)8-9-15(18)3/h5-11H,12H2,1-4H3,(H,22,27)(H,24,28)
InChIKeyADJFWBCOWOMUIE-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.34
Rot. Bonds5

About N'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide

N'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide (PubChem CID 55854065) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is N'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide
PubChem CID55854065
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC NameN'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide
SMILESCc1cccc(-n2nnc(C(=O)NNC(=O)COc3cc(C)ccc3C)c2C)c1
InChIInChI=1S/C21H23N5O3/c1-13-6-5-7-17(10-13)26-16(4)20(23-25-26)21(28)24-22-19(27)12-29-18-11-14(2)8-9-15(18)3/h5-11H,12H2,1-4H3,(H,22,27)(H,24,28)
InChIKeyADJFWBCOWOMUIE-UHFFFAOYSA-N
XLogP2.34
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1P)-N-(5-tert-butyl-2-{[(2S)-pentan-2-yl]oxy}phenyl)-1-(2-methoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
CID 171352643
N-(2-ethoxy-6-methylphenyl)-1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 127046482
N-(2-ethoxy-6-methylphenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 127046483
N-(2-ethoxy-6-methylphenyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 127046485
N-(2-ethoxy-6-methylphenyl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 127048076
N-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 169247941
N-(5-tert-butyl-2-pentan-2-yloxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 169247991
N-(2-butoxy-5-tert-butylphenyl)-1-(2-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248240
N-(2-butoxy-5-tert-butylphenyl)-5-methyl-1-phenyltriazole-4-carboxamide
CID 169248281
N-[5-tert-butyl-2-[(2R)-pentan-2-yl]oxyphenyl]-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 171353211
N-[(2,5-Dimethoxyphenyl)methyl]-1-(4-ethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
CID 23610596
N-(4-methoxyphenyl)-5-methyl-1-(3-methylphenyl)-1H-1,2,3-triazole-4-carboxamide
CID 2141179

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide?
The IUPAC name of N'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide (CID 55854065) is N'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide.
What is the SMILES notation for N'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide?
The canonical SMILES for N'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide is Cc1cccc(-n2nnc(C(=O)NNC(=O)COc3cc(C)ccc3C)c2C)c1.
What is the InChIKey of N'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide?
The InChIKey is ADJFWBCOWOMUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-13-6-5-7-17(10-13)26-16(4)20(23-25-26)21(28)24-22-19(27)12-29-18-11-14(2)8-9-15(18)3/h5-11H,12H2,1-4H3,(H,22,27)(H,24,28).
What are the key properties of N'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide?
N'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide has a molecular weight of 393.45 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 N'-[2-(2,5-dimethylphenoxy)acetyl]-5-methyl-1-(3-methylphenyl)triazole-4-carbohydrazide is sourced from PubChem (CID 55854065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).