[3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-1-hydroxyprop-2-enyl] 2-methylpropyl carbonate

C17H17ClF3N3O5 — CID 123154416

IUPAC[3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-1-hydroxyprop-2-enyl] 2-methylpropyl carbonate
SMILESCC(C)COC(=O)OC(O)C=Cn1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)n1
InChIInChI=1S/C17H17ClF3N3O5/c1-10(2)8-27-16(26)28-14(25)3-4-24-9-22-15(23-24)11-5-12(18)7-13(6-11)29-17(19,20)21/h3-7,9-10,14,25H,8H2,1-2H3
InChIKeyIGYWWOHVDNXHEW-UHFFFAOYSA-N
MW435.79 g/mol
LogP4.10
Rot. Bonds7

About [3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-1-hydroxyprop-2-enyl] 2-methylpropyl carbonate

[3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-1-hydroxyprop-2-enyl] 2-methylpropyl carbonate (PubChem CID 123154416) has the molecular formula C17H17ClF3N3O5 and a molecular weight of 435.79 g/mol. Its IUPAC name is [3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-1-hydroxyprop-2-enyl] 2-methylpropyl carbonate.

Molecular Properties

Compound Name[3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-1-hydroxyprop-2-enyl] 2-methylpropyl carbonate
PubChem CID123154416
Molecular FormulaC17H17ClF3N3O5
Molecular Weight435.79 g/mol
Exact Mass435.08
IUPAC Name[3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-1-hydroxyprop-2-enyl] 2-methylpropyl carbonate
SMILESCC(C)COC(=O)OC(O)C=Cn1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)n1
InChIInChI=1S/C17H17ClF3N3O5/c1-10(2)8-27-16(26)28-14(25)3-4-24-9-22-15(23-24)11-5-12(18)7-13(6-11)29-17(19,20)21/h3-7,9-10,14,25H,8H2,1-2H3
InChIKeyIGYWWOHVDNXHEW-UHFFFAOYSA-N
XLogP4.10
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.79
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-1-hydroxyprop-2-enyl] 2-methylpropyl carbonate?
The IUPAC name of [3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-1-hydroxyprop-2-enyl] 2-methylpropyl carbonate (CID 123154416) is [3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-1-hydroxyprop-2-enyl] 2-methylpropyl carbonate.
What is the SMILES notation for [3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-1-hydroxyprop-2-enyl] 2-methylpropyl carbonate?
The canonical SMILES for [3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-1-hydroxyprop-2-enyl] 2-methylpropyl carbonate is CC(C)COC(=O)OC(O)C=Cn1cnc(-c2cc(Cl)cc(OC(F)(F)F)c2)n1.
What is the InChIKey of [3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-1-hydroxyprop-2-enyl] 2-methylpropyl carbonate?
The InChIKey is IGYWWOHVDNXHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O5/c1-10(2)8-27-16(26)28-14(25)3-4-24-9-22-15(23-24)11-5-12(18)7-13(6-11)29-17(19,20)21/h3-7,9-10,14,25H,8H2,1-2H3.
What are the key properties of [3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-1-hydroxyprop-2-enyl] 2-methylpropyl carbonate?
[3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-1-hydroxyprop-2-enyl] 2-methylpropyl carbonate has a molecular weight of 435.79 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3-chloro-5-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]-1-hydroxyprop-2-enyl] 2-methylpropyl carbonate is sourced from PubChem (CID 123154416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).