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

C17H11F6N5O2 — CID 86581094

IUPAC(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoic acid
SMILESCn1cc(/C(=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(=O)O)cn1
InChIInChI=1S/C17H11F6N5O2/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/h2-8H,1H3,(H,29,30)/b13-7+
InChIKeyUAHKFVLKHIDOLM-NTUHNPAUSA-N
MW431.30 g/mol
LogP3.80
Rot. Bonds4

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

(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoic acid (PubChem CID 86581094) has the molecular formula C17H11F6N5O2 and a molecular weight of 431.30 g/mol. Its IUPAC name is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoic acid
PubChem CID86581094
Molecular FormulaC17H11F6N5O2
Molecular Weight431.30 g/mol
Exact Mass431.08
IUPAC Name(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoic acid
SMILESCn1cc(/C(=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(=O)O)cn1
InChIInChI=1S/C17H11F6N5O2/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/h2-8H,1H3,(H,29,30)/b13-7+
InChIKeyUAHKFVLKHIDOLM-NTUHNPAUSA-N
XLogP3.80
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.30
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoic acid (CID 86581094) is (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoic acid is Cn1cc(/C(=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C(=O)O)cn1.
What is the InChIKey of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoic acid?
The InChIKey is UAHKFVLKHIDOLM-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H11F6N5O2/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/h2-8H,1H3,(H,29,30)/b13-7+.
What are the key properties of (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoic acid?
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoic acid has a molecular weight of 431.30 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(1-methylpyrazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 86581094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).