3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoic acid

C5H6ClN3O2 — CID 51000313

IUPAC3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoic acid
SMILESO=C(O)CCc1nc(Cl)n[nH]1
InChIInChI=1S/C5H6ClN3O2/c6-5-7-3(8-9-5)1-2-4(10)11/h1-2H2,(H,10,11)(H,7,8,9)
InChIKeyUYZDCYGGFIDYCL-UHFFFAOYSA-N
MW175.57 g/mol
LogP0.48
Rot. Bonds3

About 3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoic acid

3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoic acid (PubChem CID 51000313) has the molecular formula C5H6ClN3O2 and a molecular weight of 175.57 g/mol. Its IUPAC name is 3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoic acid
PubChem CID51000313
Molecular FormulaC5H6ClN3O2
Molecular Weight175.57 g/mol
Exact Mass175.01
IUPAC Name3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoic acid
SMILESO=C(O)CCc1nc(Cl)n[nH]1
InChIInChI=1S/C5H6ClN3O2/c6-5-7-3(8-9-5)1-2-4(10)11/h1-2H2,(H,10,11)(H,7,8,9)
InChIKeyUYZDCYGGFIDYCL-UHFFFAOYSA-N
XLogP0.48
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.57
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoic acid?
The IUPAC name of 3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoic acid (CID 51000313) is 3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoic acid?
The canonical SMILES for 3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoic acid is O=C(O)CCc1nc(Cl)n[nH]1.
What is the InChIKey of 3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoic acid?
The InChIKey is UYZDCYGGFIDYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClN3O2/c6-5-7-3(8-9-5)1-2-4(10)11/h1-2H2,(H,10,11)(H,7,8,9).
What are the key properties of 3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoic acid?
3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoic acid has a molecular weight of 175.57 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoic acid is sourced from PubChem (CID 51000313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).