3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoyl chloride

C11H10ClN3O2 — CID 58775734

IUPAC3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoyl chloride
SMILESO=C(Cl)CCc1ncn(-c2ccc(O)cc2)n1
InChIInChI=1S/C11H10ClN3O2/c12-10(17)5-6-11-13-7-15(14-11)8-1-3-9(16)4-2-8/h1-4,7,16H,5-6H2
InChIKeyKWYRSSINXBWXBS-UHFFFAOYSA-N
MW251.67 g/mol
LogP1.67
Rot. Bonds4

About 3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoyl chloride

3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoyl chloride (PubChem CID 58775734) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoyl chloride.

Molecular Properties

Compound Name3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoyl chloride
PubChem CID58775734
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoyl chloride
SMILESO=C(Cl)CCc1ncn(-c2ccc(O)cc2)n1
InChIInChI=1S/C11H10ClN3O2/c12-10(17)5-6-11-13-7-15(14-11)8-1-3-9(16)4-2-8/h1-4,7,16H,5-6H2
InChIKeyKWYRSSINXBWXBS-UHFFFAOYSA-N
XLogP1.67
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoyl chloride?
The IUPAC name of 3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoyl chloride (CID 58775734) is 3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoyl chloride.
What is the SMILES notation for 3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoyl chloride?
The canonical SMILES for 3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoyl chloride is O=C(Cl)CCc1ncn(-c2ccc(O)cc2)n1.
What is the InChIKey of 3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoyl chloride?
The InChIKey is KWYRSSINXBWXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c12-10(17)5-6-11-13-7-15(14-11)8-1-3-9(16)4-2-8/h1-4,7,16H,5-6H2.
What are the key properties of 3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoyl chloride?
3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoyl chloride has a molecular weight of 251.67 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]propanoyl chloride is sourced from PubChem (CID 58775734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).