(Z)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid

C18H12F4N4O2 — CID 121367873

IUPAC(Z)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESCc1cc(-c2ncn(/C=C(\C(=O)O)c3cncc(F)c3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H12F4N4O2/c1-10-2-11(4-13(3-10)18(20,21)22)16-24-9-26(25-16)8-15(17(27)28)12-5-14(19)7-23-6-12/h2-9H,1H3,(H,27,28)/b15-8-
InChIKeyDKEJLLSANLHNMN-NVNXTCNLSA-N
MW392.31 g/mol
LogP3.89
Rot. Bonds4

About (Z)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid

(Z)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (PubChem CID 121367873) has the molecular formula C18H12F4N4O2 and a molecular weight of 392.31 g/mol. Its IUPAC name is (Z)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
PubChem CID121367873
Molecular FormulaC18H12F4N4O2
Molecular Weight392.31 g/mol
Exact Mass392.09
IUPAC Name(Z)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
SMILESCc1cc(-c2ncn(/C=C(\C(=O)O)c3cncc(F)c3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H12F4N4O2/c1-10-2-11(4-13(3-10)18(20,21)22)16-24-9-26(25-16)8-15(17(27)28)12-5-14(19)7-23-6-12/h2-9H,1H3,(H,27,28)/b15-8-
InChIKeyDKEJLLSANLHNMN-NVNXTCNLSA-N
XLogP3.89
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.31
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid (CID 121367873) is (Z)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is Cc1cc(-c2ncn(/C=C(\C(=O)O)c3cncc(F)c3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of (Z)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
The InChIKey is DKEJLLSANLHNMN-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H12F4N4O2/c1-10-2-11(4-13(3-10)18(20,21)22)16-24-9-26(25-16)8-15(17(27)28)12-5-14(19)7-23-6-12/h2-9H,1H3,(H,27,28)/b15-8-.
What are the key properties of (Z)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid?
(Z)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid has a molecular weight of 392.31 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid is sourced from PubChem (CID 121367873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).