ethyl (E)-2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]prop-2-enoate

C21H21N3O2 — CID 90439633

IUPACethyl (E)-2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(-c2ncn(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C21H21N3O2/c1-4-26-21(25)16(3)13-17-7-9-18(10-8-17)20-22-14-24(23-20)19-11-5-15(2)6-12-19/h5-14H,4H2,1-3H3/b16-13+
InChIKeyZJDGEDFMMAPSPS-DTQAZKPQSA-N
MW347.42 g/mol
LogP4.21
Rot. Bonds5

About ethyl (E)-2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]prop-2-enoate

ethyl (E)-2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]prop-2-enoate (PubChem CID 90439633) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is ethyl (E)-2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]prop-2-enoate
PubChem CID90439633
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Nameethyl (E)-2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(-c2ncn(-c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C21H21N3O2/c1-4-26-21(25)16(3)13-17-7-9-18(10-8-17)20-22-14-24(23-20)19-11-5-15(2)6-12-19/h5-14H,4H2,1-3H3/b16-13+
InChIKeyZJDGEDFMMAPSPS-DTQAZKPQSA-N
XLogP4.21
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methylene}malonate
CID 3767571
methyl (E)-3-[4-(1H-1,2,4-triazol-1-yl)phenyl]-2-propenoate
CID 6151258
4-[1-[4-(1,1-Difluoroethyl)phenyl]-1,2,4-triazol-3-yl]benzaldehyde
CID 89734516
Ethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate
CID 90404073
4-[1-[4-(Trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]benzaldehyde
CID 90404416
(E)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoic acid
CID 90404491
3-[4-(2-Isocyanatoethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole;propanoyl azide
CID 90404968
ethyl (E)-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate
CID 90438194
Ethyl 2,3-difluoro-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]propanoate
CID 90439642
1-Ethoxy-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-en-1-ol
CID 123506682
Ethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate
CID 123508892
Methyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate
CID 123624123

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]prop-2-enoate (CID 90439633) is ethyl (E)-2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]prop-2-enoate is CCOC(=O)/C(C)=C/c1ccc(-c2ncn(-c3ccc(C)cc3)n2)cc1.
What is the InChIKey of ethyl (E)-2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]prop-2-enoate?
The InChIKey is ZJDGEDFMMAPSPS-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-4-26-21(25)16(3)13-17-7-9-18(10-8-17)20-22-14-24(23-20)19-11-5-15(2)6-12-19/h5-14H,4H2,1-3H3/b16-13+.
What are the key properties of ethyl (E)-2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]prop-2-enoate?
ethyl (E)-2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]prop-2-enoate has a molecular weight of 347.42 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-3-[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 90439633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).