(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid

C19H16F3N5O3 — CID 176585147

About (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid

(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid (PubChem CID 176585147) has the molecular formula C19H16F3N5O3 and a molecular weight of 419.36 g/mol. Its IUPAC name is (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid
• PubChem CID: 176585147
• Molecular Formula: C19H16F3N5O3
• Molecular Weight: 419.36 g/mol
• Exact Mass: 419.12
• IUPAC Name: (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid
• SMILES: Cc1noc(C)c1/C(=C\n1cnc(-c2cc(C3CC3)nc(C(F)(F)F)c2)n1)C(=O)O
• InChI: InChI=1S/C19H16F3N5O3/c1-9-16(10(2)30-26-9)13(18(28)29)7-27-8-23-17(25-27)12-5-14(11-3-4-11)24-15(6-12)19(20,21)22/h5-8,11H,3-4H2,1-2H3,(H,28,29)/b13-7+
• InChIKey: POZULXANEBIUGL-NTUHNPAUSA-N
• XLogP: 3.92
• TPSA: 106.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.36
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid?

The IUPAC name of (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid (CID 176585147) is (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid is Cc1noc(C)c1/C(=C\n1cnc(-c2cc(C3CC3)nc(C(F)(F)F)c2)n1)C(=O)O.

What is the InChIKey of (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid?

The InChIKey is POZULXANEBIUGL-NTUHNPAUSA-N. The full InChI is InChI=1S/C19H16F3N5O3/c1-9-16(10(2)30-26-9)13(18(28)29)7-27-8-23-17(25-27)12-5-14(11-3-4-11)24-15(6-12)19(20,21)22/h5-8,11H,3-4H2,1-2H3,(H,28,29)/b13-7+.

What are the key properties of (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid?

(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid has a molecular weight of 419.36 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 176585147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).