ethyl 1-(2-phenylethyl)benzotriazole-5-carboxylate

C17H17N3O2 — CID 4913004

IUPACethyl 1-(2-phenylethyl)benzotriazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nnn2CCc1ccccc1
InChIInChI=1S/C17H17N3O2/c1-2-22-17(21)14-8-9-16-15(12-14)18-19-20(16)11-10-13-6-4-3-5-7-13/h3-9,12H,2,10-11H2,1H3
InChIKeyNDDFIJMZSWXDDD-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.85
Rot. Bonds5

About ethyl 1-(2-phenylethyl)benzotriazole-5-carboxylate

ethyl 1-(2-phenylethyl)benzotriazole-5-carboxylate (PubChem CID 4913004) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 1-(2-phenylethyl)benzotriazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-phenylethyl)benzotriazole-5-carboxylate
PubChem CID4913004
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Nameethyl 1-(2-phenylethyl)benzotriazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nnn2CCc1ccccc1
InChIInChI=1S/C17H17N3O2/c1-2-22-17(21)14-8-9-16-15(12-14)18-19-20(16)11-10-13-6-4-3-5-7-13/h3-9,12H,2,10-11H2,1H3
InChIKeyNDDFIJMZSWXDDD-UHFFFAOYSA-N
XLogP2.85
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate
CID 91811951
[2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806129
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806110
ethyl 3-[(1-propylbenzotriazole-5-carbonyl)amino]benzoate
CID 53051718
cyanomethyl 1-ethylbenzotriazole-5-carboxylate
CID 7806064
(1-phenyltetrazol-5-yl)methyl 1-ethylbenzotriazole-5-carboxylate
CID 27723786
(3,4-dichlorophenyl)methyl 1-ethylbenzotriazole-5-carboxylate
CID 7806069
ethyl 1-phenylbenzimidazole-5-carboxylate
CID 175878732
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805737
ethyl 5-cyclopropyl-1-(2-phenylethyl)triazole-4-carboxylate
CID 103106922
ethyl 1-[2-(4-methoxyphenyl)ethyl]-2-[[4-(2-phenylethenyl)phenyl]methylsulfanyl]benzimidazole-5-carboxylate
CID 75145110
2-(4-methoxyphenoxy)ethyl 1-ethylbenzotriazole-5-carboxylate
CID 7805787

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-phenylethyl)benzotriazole-5-carboxylate?
The IUPAC name of ethyl 1-(2-phenylethyl)benzotriazole-5-carboxylate (CID 4913004) is ethyl 1-(2-phenylethyl)benzotriazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-phenylethyl)benzotriazole-5-carboxylate?
The canonical SMILES for ethyl 1-(2-phenylethyl)benzotriazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nnn2CCc1ccccc1.
What is the InChIKey of ethyl 1-(2-phenylethyl)benzotriazole-5-carboxylate?
The InChIKey is NDDFIJMZSWXDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-2-22-17(21)14-8-9-16-15(12-14)18-19-20(16)11-10-13-6-4-3-5-7-13/h3-9,12H,2,10-11H2,1H3.
What are the key properties of ethyl 1-(2-phenylethyl)benzotriazole-5-carboxylate?
ethyl 1-(2-phenylethyl)benzotriazole-5-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-phenylethyl)benzotriazole-5-carboxylate is sourced from PubChem (CID 4913004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).