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

C18H13F3N6O2 — CID 168984119

IUPAC(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid
SMILESO=C(O)/C(=C/n1cnc(-c2cc(C3CC3)nc(C(F)(F)F)c2)n1)c1cncnc1
InChIInChI=1S/C18H13F3N6O2/c19-18(20,21)15-4-11(3-14(25-15)10-1-2-10)16-24-9-27(26-16)7-13(17(28)29)12-5-22-8-23-6-12/h3-10H,1-2H2,(H,28,29)/b13-7+
InChIKeyRJNFRYHJGVHCQT-NTUHNPAUSA-N
MW402.34 g/mol
LogP3.11
Rot. Bonds5

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

(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid (PubChem CID 168984119) has the molecular formula C18H13F3N6O2 and a molecular weight of 402.34 g/mol. Its IUPAC name is (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid
PubChem CID168984119
Molecular FormulaC18H13F3N6O2
Molecular Weight402.34 g/mol
Exact Mass402.11
IUPAC Name(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid
SMILESO=C(O)/C(=C/n1cnc(-c2cc(C3CC3)nc(C(F)(F)F)c2)n1)c1cncnc1
InChIInChI=1S/C18H13F3N6O2/c19-18(20,21)15-4-11(3-14(25-15)10-1-2-10)16-24-9-27(26-16)7-13(17(28)29)12-5-22-8-23-6-12/h3-10H,1-2H2,(H,28,29)/b13-7+
InChIKeyRJNFRYHJGVHCQT-NTUHNPAUSA-N
XLogP3.11
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid (CID 168984119) is (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-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-pyrimidin-5-ylprop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid is O=C(O)/C(=C/n1cnc(-c2cc(C3CC3)nc(C(F)(F)F)c2)n1)c1cncnc1.
What is the InChIKey of (E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid?
The InChIKey is RJNFRYHJGVHCQT-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H13F3N6O2/c19-18(20,21)15-4-11(3-14(25-15)10-1-2-10)16-24-9-27(26-16)7-13(17(28)29)12-5-22-8-23-6-12/h3-10H,1-2H2,(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-pyrimidin-5-ylprop-2-enoic acid?
(E)-3-[3-[2-cyclopropyl-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoic acid has a molecular weight of 402.34 g/mol, XLogP of 3.11, 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-pyrimidin-5-ylprop-2-enoic acid is sourced from PubChem (CID 168984119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).