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

C11H7ClFN3O — CID 58503915

IUPAC(Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoyl chloride
SMILESO=C(Cl)/C=C\c1nc(-c2cccc(F)c2)n[nH]1
InChIInChI=1S/C11H7ClFN3O/c12-9(17)4-5-10-14-11(16-15-10)7-2-1-3-8(13)6-7/h1-6H,(H,14,15,16)/b5-4-
InChIKeyZAIGDIOTNAOHLZ-PLNGDYQASA-N
MW251.65 g/mol
LogP2.39
Rot. Bonds3

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

(Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoyl chloride (PubChem CID 58503915) has the molecular formula C11H7ClFN3O and a molecular weight of 251.65 g/mol. Its IUPAC name is (Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoyl chloride.

Molecular Properties

Compound Name(Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoyl chloride
PubChem CID58503915
Molecular FormulaC11H7ClFN3O
Molecular Weight251.65 g/mol
Exact Mass251.03
IUPAC Name(Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoyl chloride
SMILESO=C(Cl)/C=C\c1nc(-c2cccc(F)c2)n[nH]1
InChIInChI=1S/C11H7ClFN3O/c12-9(17)4-5-10-14-11(16-15-10)7-2-1-3-8(13)6-7/h1-6H,(H,14,15,16)/b5-4-
InChIKeyZAIGDIOTNAOHLZ-PLNGDYQASA-N
XLogP2.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.65
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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-enoyl chloride?
The IUPAC name of (Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoyl chloride (CID 58503915) is (Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoyl chloride.
What is the SMILES notation for (Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoyl chloride?
The canonical SMILES for (Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoyl chloride is O=C(Cl)/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-enoyl chloride?
The InChIKey is ZAIGDIOTNAOHLZ-PLNGDYQASA-N. The full InChI is InChI=1S/C11H7ClFN3O/c12-9(17)4-5-10-14-11(16-15-10)7-2-1-3-8(13)6-7/h1-6H,(H,14,15,16)/b5-4-.
What are the key properties of (Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoyl chloride?
(Z)-3-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]prop-2-enoyl chloride has a molecular weight of 251.65 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 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-enoyl chloride is sourced from PubChem (CID 58503915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).