(E)-3-methyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]pent-2-en-1-ol

C16H18F3N3O2 — CID 135020943

IUPAC(E)-3-methyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]pent-2-en-1-ol
SMILESC/C(=C\CO)CCc1cn(Cc2cccc(OC(F)(F)F)c2)nn1
InChIInChI=1S/C16H18F3N3O2/c1-12(7-8-23)5-6-14-11-22(21-20-14)10-13-3-2-4-15(9-13)24-16(17,18)19/h2-4,7,9,11,23H,5-6,8,10H2,1H3/b12-7+
InChIKeyKYTONCRZLUDJAY-KPKJPENVSA-N
MW341.33 g/mol
LogP3.10
Rot. Bonds7

About (E)-3-methyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]pent-2-en-1-ol

(E)-3-methyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]pent-2-en-1-ol (PubChem CID 135020943) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is (E)-3-methyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]pent-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-methyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]pent-2-en-1-ol
PubChem CID135020943
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Name(E)-3-methyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]pent-2-en-1-ol
SMILESC/C(=C\CO)CCc1cn(Cc2cccc(OC(F)(F)F)c2)nn1
InChIInChI=1S/C16H18F3N3O2/c1-12(7-8-23)5-6-14-11-22(21-20-14)10-13-3-2-4-15(9-13)24-16(17,18)19/h2-4,7,9,11,23H,5-6,8,10H2,1H3/b12-7+
InChIKeyKYTONCRZLUDJAY-KPKJPENVSA-N
XLogP3.10
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]pent-2-en-1-ol?
The IUPAC name of (E)-3-methyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]pent-2-en-1-ol (CID 135020943) is (E)-3-methyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]pent-2-en-1-ol.
What is the SMILES notation for (E)-3-methyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]pent-2-en-1-ol?
The canonical SMILES for (E)-3-methyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]pent-2-en-1-ol is C/C(=C\CO)CCc1cn(Cc2cccc(OC(F)(F)F)c2)nn1.
What is the InChIKey of (E)-3-methyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]pent-2-en-1-ol?
The InChIKey is KYTONCRZLUDJAY-KPKJPENVSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-12(7-8-23)5-6-14-11-22(21-20-14)10-13-3-2-4-15(9-13)24-16(17,18)19/h2-4,7,9,11,23H,5-6,8,10H2,1H3/b12-7+.
What are the key properties of (E)-3-methyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]pent-2-en-1-ol?
(E)-3-methyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]pent-2-en-1-ol has a molecular weight of 341.33 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-5-[1-[[3-(trifluoromethoxy)phenyl]methyl]triazol-4-yl]pent-2-en-1-ol is sourced from PubChem (CID 135020943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).