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

C5H6ClN3O2 — CID 71946297

IUPAC3-(3-chloro-1,2,4-triazol-1-yl)propanoic acid
SMILESO=C(O)CCn1cnc(Cl)n1
InChIInChI=1S/C5H6ClN3O2/c6-5-7-3-9(8-5)2-1-4(10)11/h3H,1-2H2,(H,10,11)
InChIKeyFZTWLJPHCFFRFI-UHFFFAOYSA-N
MW175.58 g/mol
LogP0.41
Rot. Bonds3

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

3-(3-chloro-1,2,4-triazol-1-yl)propanoic acid (PubChem CID 71946297) has the molecular formula C5H6ClN3O2 and a molecular weight of 175.58 g/mol. Its IUPAC name is 3-(3-chloro-1,2,4-triazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-chloro-1,2,4-triazol-1-yl)propanoic acid
PubChem CID71946297
Molecular FormulaC5H6ClN3O2
Molecular Weight175.58 g/mol
Exact Mass175.01
IUPAC Name3-(3-chloro-1,2,4-triazol-1-yl)propanoic acid
SMILESO=C(O)CCn1cnc(Cl)n1
InChIInChI=1S/C5H6ClN3O2/c6-5-7-3-9(8-5)2-1-4(10)11/h3H,1-2H2,(H,10,11)
InChIKeyFZTWLJPHCFFRFI-UHFFFAOYSA-N
XLogP0.41
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.58
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1,2,4-triazol-1-yl)propanoic acid?
The IUPAC name of 3-(3-chloro-1,2,4-triazol-1-yl)propanoic acid (CID 71946297) is 3-(3-chloro-1,2,4-triazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(3-chloro-1,2,4-triazol-1-yl)propanoic acid?
The canonical SMILES for 3-(3-chloro-1,2,4-triazol-1-yl)propanoic acid is O=C(O)CCn1cnc(Cl)n1.
What is the InChIKey of 3-(3-chloro-1,2,4-triazol-1-yl)propanoic acid?
The InChIKey is FZTWLJPHCFFRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClN3O2/c6-5-7-3-9(8-5)2-1-4(10)11/h3H,1-2H2,(H,10,11).
What are the key properties of 3-(3-chloro-1,2,4-triazol-1-yl)propanoic acid?
3-(3-chloro-1,2,4-triazol-1-yl)propanoic acid has a molecular weight of 175.58 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1,2,4-triazol-1-yl)propanoic acid is sourced from PubChem (CID 71946297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).