2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N'-phenylacetohydrazide

C21H25N5O2 — CID 43860115

IUPAC2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N'-phenylacetohydrazide
SMILESCC(C)(C)c1ccc(OCc2nc(CC(=O)NNc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C21H25N5O2/c1-21(2,3)15-9-11-17(12-10-15)28-14-19-22-18(24-25-19)13-20(27)26-23-16-7-5-4-6-8-16/h4-12,23H,13-14H2,1-3H3,(H,26,27)(H,22,24,25)
InChIKeyYOXLXNSYVUIYBH-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.37
Rot. Bonds7

About 2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N'-phenylacetohydrazide

2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N'-phenylacetohydrazide (PubChem CID 43860115) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N'-phenylacetohydrazide.

Molecular Properties

Compound Name2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N'-phenylacetohydrazide
PubChem CID43860115
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N'-phenylacetohydrazide
SMILESCC(C)(C)c1ccc(OCc2nc(CC(=O)NNc3ccccc3)n[nH]2)cc1
InChIInChI=1S/C21H25N5O2/c1-21(2,3)15-9-11-17(12-10-15)28-14-19-22-18(24-25-19)13-20(27)26-23-16-7-5-4-6-8-16/h4-12,23H,13-14H2,1-3H3,(H,26,27)(H,22,24,25)
InChIKeyYOXLXNSYVUIYBH-UHFFFAOYSA-N
XLogP3.37
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 43860040
2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 43860121
2-(4-tert-butylphenoxy)-N-phenylacetamide
CID 963342
2-(4-phenoxyphenoxy)-N'-phenylacetohydrazide
CID 78835711
2-(4-tert-butylphenoxy)-N'-(4-chloroacridin-9-yl)acetohydrazide
CID 134104918
5-(phenoxymethyl)-3-propyl-1H-1,2,4-triazole
CID 61336343
(1R)-1-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 97288433
trans-ethyl (1R,2R)-2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxylate
CID 167860962
2-[5-[(4-chlorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 43832908
2-(4-tert-butylphenoxy)-N'-methylacetohydrazide
CID 116820676
(2S)-2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]piperidine
CID 131946073
ethyl 2-[2-(4-tert-butylphenoxy)ethylimino]-2-(2-phenylhydrazinyl)acetate
CID 4174640

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N'-phenylacetohydrazide?
The IUPAC name of 2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N'-phenylacetohydrazide (CID 43860115) is 2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N'-phenylacetohydrazide.
What is the SMILES notation for 2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N'-phenylacetohydrazide?
The canonical SMILES for 2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N'-phenylacetohydrazide is CC(C)(C)c1ccc(OCc2nc(CC(=O)NNc3ccccc3)n[nH]2)cc1.
What is the InChIKey of 2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N'-phenylacetohydrazide?
The InChIKey is YOXLXNSYVUIYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-21(2,3)15-9-11-17(12-10-15)28-14-19-22-18(24-25-19)13-20(27)26-23-16-7-5-4-6-8-16/h4-12,23H,13-14H2,1-3H3,(H,26,27)(H,22,24,25).
What are the key properties of 2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N'-phenylacetohydrazide?
2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N'-phenylacetohydrazide has a molecular weight of 379.46 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-N'-phenylacetohydrazide is sourced from PubChem (CID 43860115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).