3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)propanoic acid

C17H13F6N5O2 — CID 138698846

IUPAC3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)propanoic acid
SMILESCn1cc(C(Cn2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(=O)O)cn1
InChIInChI=1S/C17H13F6N5O2/c1-27-6-10(5-25-27)13(15(29)30)7-28-8-24-14(26-28)9-2-11(16(18,19)20)4-12(3-9)17(21,22)23/h2-6,8,13H,7H2,1H3,(H,29,30)
InChIKeyUMPUJARXTHFEML-UHFFFAOYSA-N
MW433.31 g/mol
LogP3.58
Rot. Bonds5

About 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)propanoic acid

3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)propanoic acid (PubChem CID 138698846) has the molecular formula C17H13F6N5O2 and a molecular weight of 433.31 g/mol. Its IUPAC name is 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)propanoic acid
PubChem CID138698846
Molecular FormulaC17H13F6N5O2
Molecular Weight433.31 g/mol
Exact Mass433.10
IUPAC Name3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)propanoic acid
SMILESCn1cc(C(Cn2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(=O)O)cn1
InChIInChI=1S/C17H13F6N5O2/c1-27-6-10(5-25-27)13(15(29)30)7-28-8-24-14(26-28)9-2-11(16(18,19)20)4-12(3-9)17(21,22)23/h2-6,8,13H,7H2,1H3,(H,29,30)
InChIKeyUMPUJARXTHFEML-UHFFFAOYSA-N
XLogP3.58
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)propanoic acid?
The IUPAC name of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)propanoic acid (CID 138698846) is 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)propanoic acid?
The canonical SMILES for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)propanoic acid is Cn1cc(C(Cn2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(=O)O)cn1.
What is the InChIKey of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)propanoic acid?
The InChIKey is UMPUJARXTHFEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6N5O2/c1-27-6-10(5-25-27)13(15(29)30)7-28-8-24-14(26-28)9-2-11(16(18,19)20)4-12(3-9)17(21,22)23/h2-6,8,13H,7H2,1H3,(H,29,30).
What are the key properties of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)propanoic acid?
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)propanoic acid has a molecular weight of 433.31 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 138698846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).