(4-ethylphenyl) 1-ethylbenzotriazole-5-carboxylate

C17H17N3O2 — CID 18082407

IUPAC(4-ethylphenyl) 1-ethylbenzotriazole-5-carboxylate
SMILESCCc1ccc(OC(=O)c2ccc3c(c2)nnn3CC)cc1
InChIInChI=1S/C17H17N3O2/c1-3-12-5-8-14(9-6-12)22-17(21)13-7-10-16-15(11-13)18-19-20(16)4-2/h5-11H,3-4H2,1-2H3
InChIKeyFJOWEUDOKSHCMM-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.23
Rot. Bonds4

About (4-ethylphenyl) 1-ethylbenzotriazole-5-carboxylate

(4-ethylphenyl) 1-ethylbenzotriazole-5-carboxylate (PubChem CID 18082407) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is (4-ethylphenyl) 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name(4-ethylphenyl) 1-ethylbenzotriazole-5-carboxylate
PubChem CID18082407
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name(4-ethylphenyl) 1-ethylbenzotriazole-5-carboxylate
SMILESCCc1ccc(OC(=O)c2ccc3c(c2)nnn3CC)cc1
InChIInChI=1S/C17H17N3O2/c1-3-12-5-8-14(9-6-12)22-17(21)13-7-10-16-15(11-13)18-19-20(16)4-2/h5-11H,3-4H2,1-2H3
InChIKeyFJOWEUDOKSHCMM-UHFFFAOYSA-N
XLogP3.23
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805959
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 18083147
(3,4-dichlorophenyl)methyl 1-ethylbenzotriazole-5-carboxylate
CID 7806069
cyanomethyl 1-ethylbenzotriazole-5-carboxylate
CID 7806064
2-(4-methoxyphenoxy)ethyl 1-ethylbenzotriazole-5-carboxylate
CID 7805787
N-cyclopropyl-1-ethyl-N-[(4-ethylphenyl)methyl]benzotriazole-5-carboxamide
CID 86925513
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806112
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805737
N-[(1R)-1,2-bis(4-methoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide
CID 41166837
[2-(benzylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806129
ethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate
CID 91811951
1-ethyl-N-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]benzotriazole-5-carboxamide
CID 26192842

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of (4-ethylphenyl) 1-ethylbenzotriazole-5-carboxylate (CID 18082407) is (4-ethylphenyl) 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for (4-ethylphenyl) 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for (4-ethylphenyl) 1-ethylbenzotriazole-5-carboxylate is CCc1ccc(OC(=O)c2ccc3c(c2)nnn3CC)cc1.
What is the InChIKey of (4-ethylphenyl) 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is FJOWEUDOKSHCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-3-12-5-8-14(9-6-12)22-17(21)13-7-10-16-15(11-13)18-19-20(16)4-2/h5-11H,3-4H2,1-2H3.
What are the key properties of (4-ethylphenyl) 1-ethylbenzotriazole-5-carboxylate?
(4-ethylphenyl) 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 18082407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).