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

C20H16F3N3O2 — CID 123508892

IUPACethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C20H16F3N3O2/c1-2-28-18(27)12-5-14-3-6-15(7-4-14)19-24-13-26(25-19)17-10-8-16(9-11-17)20(21,22)23/h3-13H,2H2,1H3
InChIKeyKVSOVKDVMWRGRT-UHFFFAOYSA-N
MW387.36 g/mol
LogP4.53
Rot. Bonds5

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

ethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate (PubChem CID 123508892) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is ethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate
PubChem CID123508892
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Nameethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C20H16F3N3O2/c1-2-28-18(27)12-5-14-3-6-15(7-4-14)19-24-13-26(25-19)17-10-8-16(9-11-17)20(21,22)23/h3-13H,2H2,1H3
InChIKeyKVSOVKDVMWRGRT-UHFFFAOYSA-N
XLogP4.53
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 54.53
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate (CID 123508892) is ethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of ethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate?
The InChIKey is KVSOVKDVMWRGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c1-2-28-18(27)12-5-14-3-6-15(7-4-14)19-24-13-26(25-19)17-10-8-16(9-11-17)20(21,22)23/h3-13H,2H2,1H3.
What are the key properties of ethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate?
ethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate has a molecular weight of 387.36 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 123508892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).