2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]acetohydrazide

C22H28ClN5O2 — CID 139839139

IUPAC2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]acetohydrazide
SMILESCC(C)(C)CC(C)(C)c1cc(CC(=O)NN)cc(-n2nc3ccc(Cl)cc3n2)c1O
InChIInChI=1S/C22H28ClN5O2/c1-21(2,3)12-22(4,5)15-8-13(10-19(29)25-24)9-18(20(15)30)28-26-16-7-6-14(23)11-17(16)27-28/h6-9,11,30H,10,12,24H2,1-5H3,(H,25,29)
InChIKeyQXABSZSXCKHKSG-UHFFFAOYSA-N
MW429.95 g/mol
LogP4.03
Rot. Bonds5

About 2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]acetohydrazide

2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]acetohydrazide (PubChem CID 139839139) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is 2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]acetohydrazide.

Molecular Properties

Compound Name2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]acetohydrazide
PubChem CID139839139
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC Name2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]acetohydrazide
SMILESCC(C)(C)CC(C)(C)c1cc(CC(=O)NN)cc(-n2nc3ccc(Cl)cc3n2)c1O
InChIInChI=1S/C22H28ClN5O2/c1-21(2,3)12-22(4,5)15-8-13(10-19(29)25-24)9-18(20(15)30)28-26-16-7-6-14(23)11-17(16)27-28/h6-9,11,30H,10,12,24H2,1-5H3,(H,25,29)
InChIKeyQXABSZSXCKHKSG-UHFFFAOYSA-N
XLogP4.03
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanehydrazide
CID 139839046
2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]acetohydrazide
CID 139839180
3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-N-propylpropanamide
CID 23567676
2-ethylhexyl 2-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]acetate
CID 134227279
6-tert-butyl-2-(5-chlorobenzotriazol-2-yl)-3-(2,4,4-trimethylpentan-2-yl)phenol
CID 154015278
2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate;2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate
CID 160900164
octan-2-yl 2-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]acetate
CID 22610335
methyl 2-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate
CID 130449214
2-[5-(trifluoromethyl)benzotriazol-2-yl]-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol
CID 22506032
1-[3-(5-chlorobenzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-3-cyclohexylurea
CID 139814795
(2-hydroxycyclohexyl) 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]propanoate
CID 19871399
2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-(1-hydroxypropyl)phenol
CID 22644207

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]acetohydrazide?
The IUPAC name of 2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]acetohydrazide (CID 139839139) is 2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]acetohydrazide.
What is the SMILES notation for 2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]acetohydrazide?
The canonical SMILES for 2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]acetohydrazide is CC(C)(C)CC(C)(C)c1cc(CC(=O)NN)cc(-n2nc3ccc(Cl)cc3n2)c1O.
What is the InChIKey of 2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]acetohydrazide?
The InChIKey is QXABSZSXCKHKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O2/c1-21(2,3)12-22(4,5)15-8-13(10-19(29)25-24)9-18(20(15)30)28-26-16-7-6-14(23)11-17(16)27-28/h6-9,11,30H,10,12,24H2,1-5H3,(H,25,29).
What are the key properties of 2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]acetohydrazide?
2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]acetohydrazide has a molecular weight of 429.95 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]acetohydrazide is sourced from PubChem (CID 139839139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).