propan-2-yl 3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanoate

C16H18F3N3O3 — CID 137349632

IUPACpropan-2-yl 3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanoate
SMILESCOc1cc(-c2ncn(CCC(=O)OC(C)C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3N3O3/c1-10(2)25-14(23)4-5-22-9-20-15(21-22)11-6-12(16(17,18)19)8-13(7-11)24-3/h6-10H,4-5H2,1-3H3
InChIKeyQJLVYXNWBWLHFD-UHFFFAOYSA-N
MW357.33 g/mol
LogP3.31
Rot. Bonds6

About propan-2-yl 3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanoate

propan-2-yl 3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanoate (PubChem CID 137349632) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is propan-2-yl 3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanoate
PubChem CID137349632
Molecular FormulaC16H18F3N3O3
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC Namepropan-2-yl 3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanoate
SMILESCOc1cc(-c2ncn(CCC(=O)OC(C)C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3N3O3/c1-10(2)25-14(23)4-5-22-9-20-15(21-22)11-6-12(16(17,18)19)8-13(7-11)24-3/h6-10H,4-5H2,1-3H3
InChIKeyQJLVYXNWBWLHFD-UHFFFAOYSA-N
XLogP3.31
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanoate?
The IUPAC name of propan-2-yl 3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanoate (CID 137349632) is propan-2-yl 3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanoate.
What is the SMILES notation for propan-2-yl 3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanoate?
The canonical SMILES for propan-2-yl 3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanoate is COc1cc(-c2ncn(CCC(=O)OC(C)C)n2)cc(C(F)(F)F)c1.
What is the InChIKey of propan-2-yl 3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanoate?
The InChIKey is QJLVYXNWBWLHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O3/c1-10(2)25-14(23)4-5-22-9-20-15(21-22)11-6-12(16(17,18)19)8-13(7-11)24-3/h6-10H,4-5H2,1-3H3.
What are the key properties of propan-2-yl 3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanoate?
propan-2-yl 3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanoate has a molecular weight of 357.33 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanoate is sourced from PubChem (CID 137349632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).