1-ethoxy-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-en-1-ol

C20H18F3N3O2 — CID 123506682

IUPAC1-ethoxy-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-en-1-ol
SMILESCCOC(O)C=Cc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C20H18F3N3O2/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/h3-13,18,27H,2H2,1H3
InChIKeyNKMVDFIZWNDSAI-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.32
Rot. Bonds6

About 1-ethoxy-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-en-1-ol

1-ethoxy-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-en-1-ol (PubChem CID 123506682) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is 1-ethoxy-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-en-1-ol.

Molecular Properties

Compound Name1-ethoxy-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-en-1-ol
PubChem CID123506682
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name1-ethoxy-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-en-1-ol
SMILESCCOC(O)C=Cc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C20H18F3N3O2/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/h3-13,18,27H,2H2,1H3
InChIKeyNKMVDFIZWNDSAI-UHFFFAOYSA-N
XLogP4.32
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-en-1-ol?
The IUPAC name of 1-ethoxy-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-en-1-ol (CID 123506682) is 1-ethoxy-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-en-1-ol.
What is the SMILES notation for 1-ethoxy-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-en-1-ol?
The canonical SMILES for 1-ethoxy-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-en-1-ol is CCOC(O)C=Cc1ccc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 1-ethoxy-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-en-1-ol?
The InChIKey is NKMVDFIZWNDSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/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/h3-13,18,27H,2H2,1H3.
What are the key properties of 1-ethoxy-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-en-1-ol?
1-ethoxy-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-en-1-ol has a molecular weight of 389.38 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-en-1-ol is sourced from PubChem (CID 123506682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).