3-(2H-triazol-4-yl)propanoyl chloride

C5H6ClN3O — CID 86722705

IUPAC3-(2H-triazol-4-yl)propanoyl chloride
SMILESO=C(Cl)CCc1cn[nH]n1
InChIInChI=1S/C5H6ClN3O/c6-5(10)2-1-4-3-7-9-8-4/h3H,1-2H2,(H,7,8,9)
InChIKeyKQQOQYJXKAXONL-UHFFFAOYSA-N
MW159.58 g/mol
LogP0.50
Rot. Bonds3

About 3-(2H-triazol-4-yl)propanoyl chloride

3-(2H-triazol-4-yl)propanoyl chloride (PubChem CID 86722705) has the molecular formula C5H6ClN3O and a molecular weight of 159.58 g/mol. Its IUPAC name is 3-(2H-triazol-4-yl)propanoyl chloride.

Molecular Properties

Compound Name3-(2H-triazol-4-yl)propanoyl chloride
PubChem CID86722705
Molecular FormulaC5H6ClN3O
Molecular Weight159.58 g/mol
Exact Mass159.02
IUPAC Name3-(2H-triazol-4-yl)propanoyl chloride
SMILESO=C(Cl)CCc1cn[nH]n1
InChIInChI=1S/C5H6ClN3O/c6-5(10)2-1-4-3-7-9-8-4/h3H,1-2H2,(H,7,8,9)
InChIKeyKQQOQYJXKAXONL-UHFFFAOYSA-N
XLogP0.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.58
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2H-triazol-4-yl)propanoyl chloride?
The IUPAC name of 3-(2H-triazol-4-yl)propanoyl chloride (CID 86722705) is 3-(2H-triazol-4-yl)propanoyl chloride.
What is the SMILES notation for 3-(2H-triazol-4-yl)propanoyl chloride?
The canonical SMILES for 3-(2H-triazol-4-yl)propanoyl chloride is O=C(Cl)CCc1cn[nH]n1.
What is the InChIKey of 3-(2H-triazol-4-yl)propanoyl chloride?
The InChIKey is KQQOQYJXKAXONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClN3O/c6-5(10)2-1-4-3-7-9-8-4/h3H,1-2H2,(H,7,8,9).
What are the key properties of 3-(2H-triazol-4-yl)propanoyl chloride?
3-(2H-triazol-4-yl)propanoyl chloride has a molecular weight of 159.58 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-triazol-4-yl)propanoyl chloride is sourced from PubChem (CID 86722705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).