(Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoic acid

C14H13F3N4O3 — CID 70563105

IUPAC(Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESCC(C)Oc1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C14H13F3N4O3/c1-8(2)24-11-6-9(5-10(19-11)14(15,16)17)13-18-7-21(20-13)4-3-12(22)23/h3-8H,1-2H3,(H,22,23)/b4-3-
InChIKeyBOKYRJVTESBIOF-ARJAWSKDSA-N
MW342.28 g/mol
LogP2.70
Rot. Bonds5

About (Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoic acid

(Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (PubChem CID 70563105) has the molecular formula C14H13F3N4O3 and a molecular weight of 342.28 g/mol. Its IUPAC name is (Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
PubChem CID70563105
Molecular FormulaC14H13F3N4O3
Molecular Weight342.28 g/mol
Exact Mass342.09
IUPAC Name(Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESCC(C)Oc1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)n1
InChIInChI=1S/C14H13F3N4O3/c1-8(2)24-11-6-9(5-10(19-11)14(15,16)17)13-18-7-21(20-13)4-3-12(22)23/h3-8H,1-2H3,(H,22,23)/b4-3-
InChIKeyBOKYRJVTESBIOF-ARJAWSKDSA-N
XLogP2.70
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 52.70
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 (Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (CID 70563105) is (Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is CC(C)Oc1cc(-c2ncn(/C=C\C(=O)O)n2)cc(C(F)(F)F)n1.
What is the InChIKey of (Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The InChIKey is BOKYRJVTESBIOF-ARJAWSKDSA-N. The full InChI is InChI=1S/C14H13F3N4O3/c1-8(2)24-11-6-9(5-10(19-11)14(15,16)17)13-18-7-21(20-13)4-3-12(22)23/h3-8H,1-2H3,(H,22,23)/b4-3-.
What are the key properties of (Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
(Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoic acid has a molecular weight of 342.28 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 70563105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).