(Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoic acid

C11H8FN3O2 — CID 58503815

IUPAC(Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C\c1nc(-c2cccc(F)c2)n[nH]1
InChIInChI=1S/C11H8FN3O2/c12-8-3-1-2-7(6-8)11-13-9(14-15-11)4-5-10(16)17/h1-6H,(H,16,17)(H,13,14,15)/b5-4-
InChIKeyGZCJPMLYGHZMDM-PLNGDYQASA-N
MW233.20 g/mol
LogP1.71
Rot. Bonds3

About (Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoic acid

(Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoic acid (PubChem CID 58503815) has the molecular formula C11H8FN3O2 and a molecular weight of 233.20 g/mol. Its IUPAC name is (Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoic acid
PubChem CID58503815
Molecular FormulaC11H8FN3O2
Molecular Weight233.20 g/mol
Exact Mass233.06
IUPAC Name(Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C\c1nc(-c2cccc(F)c2)n[nH]1
InChIInChI=1S/C11H8FN3O2/c12-8-3-1-2-7(6-8)11-13-9(14-15-11)4-5-10(16)17/h1-6H,(H,16,17)(H,13,14,15)/b5-4-
InChIKeyGZCJPMLYGHZMDM-PLNGDYQASA-N
XLogP1.71
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoic acid (CID 58503815) is (Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoic acid is O=C(O)/C=C\c1nc(-c2cccc(F)c2)n[nH]1.
What is the InChIKey of (Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoic acid?
The InChIKey is GZCJPMLYGHZMDM-PLNGDYQASA-N. The full InChI is InChI=1S/C11H8FN3O2/c12-8-3-1-2-7(6-8)11-13-9(14-15-11)4-5-10(16)17/h1-6H,(H,16,17)(H,13,14,15)/b5-4-.
What are the key properties of (Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoic acid?
(Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoic acid has a molecular weight of 233.20 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 58503815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).