ethyl 2-[4-[1-(butylamino)-3-hydrazinyl-1,3-dioxopropan-2-yl]sulfanyl-2-hydroxyphenyl]benzotriazole-5-carboxylate

C22H26N6O5S — CID 67819700

IUPACethyl 2-[4-[1-(butylamino)-3-hydrazinyl-1,3-dioxopropan-2-yl]sulfanyl-2-hydroxyphenyl]benzotriazole-5-carboxylate
SMILESCCCCNC(=O)C(Sc1ccc(-n2nc3ccc(C(=O)OCC)cc3n2)c(O)c1)C(=O)NN
InChIInChI=1S/C22H26N6O5S/c1-3-5-10-24-20(30)19(21(31)25-23)34-14-7-9-17(18(29)12-14)28-26-15-8-6-13(11-16(15)27-28)22(32)33-4-2/h6-9,11-12,19,29H,3-5,10,23H2,1-2H3,(H,24,30)(H,25,31)
InChIKeyPNMBXKQNRNPWDX-UHFFFAOYSA-N
MW486.55 g/mol
LogP1.67
Rot. Bonds10

About ethyl 2-[4-[1-(butylamino)-3-hydrazinyl-1,3-dioxopropan-2-yl]sulfanyl-2-hydroxyphenyl]benzotriazole-5-carboxylate

ethyl 2-[4-[1-(butylamino)-3-hydrazinyl-1,3-dioxopropan-2-yl]sulfanyl-2-hydroxyphenyl]benzotriazole-5-carboxylate (PubChem CID 67819700) has the molecular formula C22H26N6O5S and a molecular weight of 486.55 g/mol. Its IUPAC name is ethyl 2-[4-[1-(butylamino)-3-hydrazinyl-1,3-dioxopropan-2-yl]sulfanyl-2-hydroxyphenyl]benzotriazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[1-(butylamino)-3-hydrazinyl-1,3-dioxopropan-2-yl]sulfanyl-2-hydroxyphenyl]benzotriazole-5-carboxylate
PubChem CID67819700
Molecular FormulaC22H26N6O5S
Molecular Weight486.55 g/mol
Exact Mass486.17
IUPAC Nameethyl 2-[4-[1-(butylamino)-3-hydrazinyl-1,3-dioxopropan-2-yl]sulfanyl-2-hydroxyphenyl]benzotriazole-5-carboxylate
SMILESCCCCNC(=O)C(Sc1ccc(-n2nc3ccc(C(=O)OCC)cc3n2)c(O)c1)C(=O)NN
InChIInChI=1S/C22H26N6O5S/c1-3-5-10-24-20(30)19(21(31)25-23)34-14-7-9-17(18(29)12-14)28-26-15-8-6-13(11-16(15)27-28)22(32)33-4-2/h6-9,11-12,19,29H,3-5,10,23H2,1-2H3,(H,24,30)(H,25,31)
InChIKeyPNMBXKQNRNPWDX-UHFFFAOYSA-N
XLogP1.67
TPSA161.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[1-(butylamino)-3-hydrazinyl-1,3-dioxopropan-2-yl]sulfanyl-2-hydroxyphenyl]benzotriazole-5-carboxylate with MolForge

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Related Compounds

ethyl 3-(tetradecylcarbamoyl)benzoate
CID 163748479
butyl 2-[3-butyl-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzotriazole-5-carboxylate
CID 14298379
N-[4-[5-(2-ethylbutylsulfanyl)benzotriazol-2-yl]-3-hydroxyphenyl]-2,4,5-trimethylbenzamide
CID 166031603
N-[3-hydroxy-4-(5-octylsulfanylbenzotriazol-2-yl)phenyl]heptanamide
CID 166031535
ethyl 3-(hydrazinecarbonyl)benzoate
CID 131844336
ethyl 4-[[2-(butylamino)-2-oxoethyl]amino]benzoate
CID 86908699
3-ethyl-N-[3-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]sulfanylbenzotriazol-2-yl]phenyl]-N-(3-methylphenyl)heptanamide
CID 166031529
octyl 2-(3-methoxy-4-octoxyphenyl)benzotriazole-5-carboxylate
CID 151076028
ethyl 4-methyl-3-[3-(2-methylpropanoylamino)propyl]benzoate
CID 145059495
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-[[(2R)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]benzoate
CID 99954695
ethyl 1,2-dihydroxycyclobuta[b]quinoxaline-5-carboxylate
CID 135479169

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[1-(butylamino)-3-hydrazinyl-1,3-dioxopropan-2-yl]sulfanyl-2-hydroxyphenyl]benzotriazole-5-carboxylate?
The IUPAC name of ethyl 2-[4-[1-(butylamino)-3-hydrazinyl-1,3-dioxopropan-2-yl]sulfanyl-2-hydroxyphenyl]benzotriazole-5-carboxylate (CID 67819700) is ethyl 2-[4-[1-(butylamino)-3-hydrazinyl-1,3-dioxopropan-2-yl]sulfanyl-2-hydroxyphenyl]benzotriazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[4-[1-(butylamino)-3-hydrazinyl-1,3-dioxopropan-2-yl]sulfanyl-2-hydroxyphenyl]benzotriazole-5-carboxylate?
The canonical SMILES for ethyl 2-[4-[1-(butylamino)-3-hydrazinyl-1,3-dioxopropan-2-yl]sulfanyl-2-hydroxyphenyl]benzotriazole-5-carboxylate is CCCCNC(=O)C(Sc1ccc(-n2nc3ccc(C(=O)OCC)cc3n2)c(O)c1)C(=O)NN.
What is the InChIKey of ethyl 2-[4-[1-(butylamino)-3-hydrazinyl-1,3-dioxopropan-2-yl]sulfanyl-2-hydroxyphenyl]benzotriazole-5-carboxylate?
The InChIKey is PNMBXKQNRNPWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O5S/c1-3-5-10-24-20(30)19(21(31)25-23)34-14-7-9-17(18(29)12-14)28-26-15-8-6-13(11-16(15)27-28)22(32)33-4-2/h6-9,11-12,19,29H,3-5,10,23H2,1-2H3,(H,24,30)(H,25,31).
What are the key properties of ethyl 2-[4-[1-(butylamino)-3-hydrazinyl-1,3-dioxopropan-2-yl]sulfanyl-2-hydroxyphenyl]benzotriazole-5-carboxylate?
ethyl 2-[4-[1-(butylamino)-3-hydrazinyl-1,3-dioxopropan-2-yl]sulfanyl-2-hydroxyphenyl]benzotriazole-5-carboxylate has a molecular weight of 486.55 g/mol, XLogP of 1.67, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[1-(butylamino)-3-hydrazinyl-1,3-dioxopropan-2-yl]sulfanyl-2-hydroxyphenyl]benzotriazole-5-carboxylate is sourced from PubChem (CID 67819700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).