tert-butyl (E)-3-(1-ethyl-4-methylbenzotriazol-5-yl)prop-2-enoate

C16H21N3O2 — CID 135123730

IUPACtert-butyl (E)-3-(1-ethyl-4-methylbenzotriazol-5-yl)prop-2-enoate
SMILESCCn1nnc2c(C)c(/C=C/C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C16H21N3O2/c1-6-19-13-9-7-12(11(2)15(13)17-18-19)8-10-14(20)21-16(3,4)5/h7-10H,6H2,1-5H3/b10-8+
InChIKeyHPCSRRCTHSGVIW-CSKARUKUSA-N
MW287.36 g/mol
LogP3.11
Rot. Bonds3

About tert-butyl (E)-3-(1-ethyl-4-methylbenzotriazol-5-yl)prop-2-enoate

tert-butyl (E)-3-(1-ethyl-4-methylbenzotriazol-5-yl)prop-2-enoate (PubChem CID 135123730) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl (E)-3-(1-ethyl-4-methylbenzotriazol-5-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(1-ethyl-4-methylbenzotriazol-5-yl)prop-2-enoate
PubChem CID135123730
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nametert-butyl (E)-3-(1-ethyl-4-methylbenzotriazol-5-yl)prop-2-enoate
SMILESCCn1nnc2c(C)c(/C=C/C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C16H21N3O2/c1-6-19-13-9-7-12(11(2)15(13)17-18-19)8-10-14(20)21-16(3,4)5/h7-10H,6H2,1-5H3/b10-8+
InChIKeyHPCSRRCTHSGVIW-CSKARUKUSA-N
XLogP3.11
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (E)-3-(1-ethyl-4-methylbenzotriazol-5-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-4-methylbenzotriazole-5-carbaldehyde
CID 135123998
ethyl (E)-3-[4-methyl-1-(3-methylsulfonylpropyl)benzotriazol-5-yl]prop-2-enoate
CID 169261546
(E)-3-[1-[(E)-but-2-enyl]-4-methylbenzotriazol-5-yl]prop-2-enoic acid
CID 146627323
tert-butyl 2,6-dichloro-4-[4-(5-ethenyl-4-methylbenzotriazol-1-yl)butoxy]benzoate
CID 146670766
3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]prop-2-enoic acid
CID 175315687
tert-butyl (E)-3-(1,2,4-trimethyl-3H-benzotriazol-5-yl)prop-2-enoate
CID 166852339
tert-butyl (E)-3-(2,3-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate
CID 90417960
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl (E)-3-(2-methylquinolin-4-yl)prop-2-enoate
CID 11086802
2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid
CID 71623527
tert-butyl (E)-3-(2-carbamoyl-4-hydroxyphenyl)prop-2-enoate
CID 69232306
tert-butyl (E)-3-(2-diphenylphosphanylphenyl)prop-2-enoate
CID 102157205

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(1-ethyl-4-methylbenzotriazol-5-yl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(1-ethyl-4-methylbenzotriazol-5-yl)prop-2-enoate (CID 135123730) is tert-butyl (E)-3-(1-ethyl-4-methylbenzotriazol-5-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(1-ethyl-4-methylbenzotriazol-5-yl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(1-ethyl-4-methylbenzotriazol-5-yl)prop-2-enoate is CCn1nnc2c(C)c(/C=C/C(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl (E)-3-(1-ethyl-4-methylbenzotriazol-5-yl)prop-2-enoate?
The InChIKey is HPCSRRCTHSGVIW-CSKARUKUSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-6-19-13-9-7-12(11(2)15(13)17-18-19)8-10-14(20)21-16(3,4)5/h7-10H,6H2,1-5H3/b10-8+.
What are the key properties of tert-butyl (E)-3-(1-ethyl-4-methylbenzotriazol-5-yl)prop-2-enoate?
tert-butyl (E)-3-(1-ethyl-4-methylbenzotriazol-5-yl)prop-2-enoate has a molecular weight of 287.36 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(1-ethyl-4-methylbenzotriazol-5-yl)prop-2-enoate is sourced from PubChem (CID 135123730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).