methyl 2-[5-(4-chlorophenyl)-3-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-3H-1,2,4-triazol-2-yl]acetate

C14H15ClF3N3O4 — CID 91260811

IUPACmethyl 2-[5-(4-chlorophenyl)-3-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-3H-1,2,4-triazol-2-yl]acetate
SMILESCOC(=O)CN1N=C(c2ccc(Cl)cc2)N(CC(O)C(F)(F)F)C1O
InChIInChI=1S/C14H15ClF3N3O4/c1-25-11(23)7-21-13(24)20(6-10(22)14(16,17)18)12(19-21)8-2-4-9(15)5-3-8/h2-5,10,13,22,24H,6-7H2,1H3
InChIKeyZEOIBZVXGBSHPC-UHFFFAOYSA-N
MW381.74 g/mol
LogP0.99
Rot. Bonds5

About methyl 2-[5-(4-chlorophenyl)-3-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-3H-1,2,4-triazol-2-yl]acetate

methyl 2-[5-(4-chlorophenyl)-3-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-3H-1,2,4-triazol-2-yl]acetate (PubChem CID 91260811) has the molecular formula C14H15ClF3N3O4 and a molecular weight of 381.74 g/mol. Its IUPAC name is methyl 2-[5-(4-chlorophenyl)-3-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-3H-1,2,4-triazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(4-chlorophenyl)-3-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-3H-1,2,4-triazol-2-yl]acetate
PubChem CID91260811
Molecular FormulaC14H15ClF3N3O4
Molecular Weight381.74 g/mol
Exact Mass381.07
IUPAC Namemethyl 2-[5-(4-chlorophenyl)-3-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-3H-1,2,4-triazol-2-yl]acetate
SMILESCOC(=O)CN1N=C(c2ccc(Cl)cc2)N(CC(O)C(F)(F)F)C1O
InChIInChI=1S/C14H15ClF3N3O4/c1-25-11(23)7-21-13(24)20(6-10(22)14(16,17)18)12(19-21)8-2-4-9(15)5-3-8/h2-5,10,13,22,24H,6-7H2,1H3
InChIKeyZEOIBZVXGBSHPC-UHFFFAOYSA-N
XLogP0.99
TPSA85.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.74
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(4-chlorophenyl)-3-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-3H-1,2,4-triazol-2-yl]acetate?
The IUPAC name of methyl 2-[5-(4-chlorophenyl)-3-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-3H-1,2,4-triazol-2-yl]acetate (CID 91260811) is methyl 2-[5-(4-chlorophenyl)-3-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-3H-1,2,4-triazol-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-(4-chlorophenyl)-3-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-3H-1,2,4-triazol-2-yl]acetate?
The canonical SMILES for methyl 2-[5-(4-chlorophenyl)-3-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-3H-1,2,4-triazol-2-yl]acetate is COC(=O)CN1N=C(c2ccc(Cl)cc2)N(CC(O)C(F)(F)F)C1O.
What is the InChIKey of methyl 2-[5-(4-chlorophenyl)-3-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-3H-1,2,4-triazol-2-yl]acetate?
The InChIKey is ZEOIBZVXGBSHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N3O4/c1-25-11(23)7-21-13(24)20(6-10(22)14(16,17)18)12(19-21)8-2-4-9(15)5-3-8/h2-5,10,13,22,24H,6-7H2,1H3.
What are the key properties of methyl 2-[5-(4-chlorophenyl)-3-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-3H-1,2,4-triazol-2-yl]acetate?
methyl 2-[5-(4-chlorophenyl)-3-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-3H-1,2,4-triazol-2-yl]acetate has a molecular weight of 381.74 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(4-chlorophenyl)-3-hydroxy-4-(3,3,3-trifluoro-2-hydroxypropyl)-3H-1,2,4-triazol-2-yl]acetate is sourced from PubChem (CID 91260811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).