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

C5H6IN3O2 — CID 79784338

IUPAC3-(3-iodo-1,2,4-triazol-1-yl)propanoic acid
SMILESO=C(O)CCn1cnc(I)n1
InChIInChI=1S/C5H6IN3O2/c6-5-7-3-9(8-5)2-1-4(10)11/h3H,1-2H2,(H,10,11)
InChIKeyKDQHBFMMVPQWJG-UHFFFAOYSA-N
MW267.03 g/mol
LogP0.36
Rot. Bonds3

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

3-(3-iodo-1,2,4-triazol-1-yl)propanoic acid (PubChem CID 79784338) has the molecular formula C5H6IN3O2 and a molecular weight of 267.03 g/mol. Its IUPAC name is 3-(3-iodo-1,2,4-triazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-iodo-1,2,4-triazol-1-yl)propanoic acid
PubChem CID79784338
Molecular FormulaC5H6IN3O2
Molecular Weight267.03 g/mol
Exact Mass266.95
IUPAC Name3-(3-iodo-1,2,4-triazol-1-yl)propanoic acid
SMILESO=C(O)CCn1cnc(I)n1
InChIInChI=1S/C5H6IN3O2/c6-5-7-3-9(8-5)2-1-4(10)11/h3H,1-2H2,(H,10,11)
InChIKeyKDQHBFMMVPQWJG-UHFFFAOYSA-N
XLogP0.36
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.03
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-iodo-1,2,4-triazol-1-yl)propanoic acid?
The IUPAC name of 3-(3-iodo-1,2,4-triazol-1-yl)propanoic acid (CID 79784338) is 3-(3-iodo-1,2,4-triazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(3-iodo-1,2,4-triazol-1-yl)propanoic acid?
The canonical SMILES for 3-(3-iodo-1,2,4-triazol-1-yl)propanoic acid is O=C(O)CCn1cnc(I)n1.
What is the InChIKey of 3-(3-iodo-1,2,4-triazol-1-yl)propanoic acid?
The InChIKey is KDQHBFMMVPQWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6IN3O2/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-iodo-1,2,4-triazol-1-yl)propanoic acid?
3-(3-iodo-1,2,4-triazol-1-yl)propanoic acid has a molecular weight of 267.03 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodo-1,2,4-triazol-1-yl)propanoic acid is sourced from PubChem (CID 79784338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).