iodo 2-amino-3-(2H-triazol-4-yl)propanoate

C5H7IN4O2 — CID 137445135

IUPACiodo 2-amino-3-(2H-triazol-4-yl)propanoate
SMILESNC(Cc1cn[nH]n1)C(=O)OI
InChIInChI=1S/C5H7IN4O2/c6-12-5(11)4(7)1-3-2-8-10-9-3/h2,4H,1,7H2,(H,8,9,10)
InChIKeyAECGDGIUVCFUJJ-UHFFFAOYSA-N
MW282.04 g/mol
LogP-0.43
Rot. Bonds3

About iodo 2-amino-3-(2H-triazol-4-yl)propanoate

iodo 2-amino-3-(2H-triazol-4-yl)propanoate (PubChem CID 137445135) has the molecular formula C5H7IN4O2 and a molecular weight of 282.04 g/mol. Its IUPAC name is iodo 2-amino-3-(2H-triazol-4-yl)propanoate.

Molecular Properties

Compound Nameiodo 2-amino-3-(2H-triazol-4-yl)propanoate
PubChem CID137445135
Molecular FormulaC5H7IN4O2
Molecular Weight282.04 g/mol
Exact Mass281.96
IUPAC Nameiodo 2-amino-3-(2H-triazol-4-yl)propanoate
SMILESNC(Cc1cn[nH]n1)C(=O)OI
InChIInChI=1S/C5H7IN4O2/c6-12-5(11)4(7)1-3-2-8-10-9-3/h2,4H,1,7H2,(H,8,9,10)
InChIKeyAECGDGIUVCFUJJ-UHFFFAOYSA-N
XLogP-0.43
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.04
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze iodo 2-amino-3-(2H-triazol-4-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[1-(2H-triazol-4-yl)propan-2-yloxy]propanoic acid
CID 162717478
4-(2H-triazol-4-yl)butanamide
CID 90219359
(2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid
CID 66648616
(2S)-2-amino-4-[(diaminomethylideneamino)methyl]-6-(2H-triazol-4-yl)hexanamide
CID 91171978
4-[2-(3-methylbut-3-enoxy)propyl]-2H-triazole
CID 153072522
2-[2-[2-[2-[2-(2H-triazol-4-ylmethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 176817064
2-(2H-triazol-4-yl)ethyl 3-pyridin-1-ium-1-ylpropanoate
CID 164942775
methyl 2-amino-3-(5-methyl-1H-pyrazol-4-yl)propanoate;hydrochloride
CID 170884317
4-(3,3-difluoropropyl)-2H-triazole
CID 57145392
(2R)-3-phenyl-2-(2H-triazol-4-ylmethoxycarbonylamino)propanoic acid
CID 158388158
2-[2-(2H-triazol-4-yl)ethoxy]butanoic acid
CID 162717486
ethyl (3S)-3-amino-3-(2H-triazol-4-yl)propanoate
CID 86758025

Frequently Asked Questions

What is the IUPAC name of iodo 2-amino-3-(2H-triazol-4-yl)propanoate?
The IUPAC name of iodo 2-amino-3-(2H-triazol-4-yl)propanoate (CID 137445135) is iodo 2-amino-3-(2H-triazol-4-yl)propanoate.
What is the SMILES notation for iodo 2-amino-3-(2H-triazol-4-yl)propanoate?
The canonical SMILES for iodo 2-amino-3-(2H-triazol-4-yl)propanoate is NC(Cc1cn[nH]n1)C(=O)OI.
What is the InChIKey of iodo 2-amino-3-(2H-triazol-4-yl)propanoate?
The InChIKey is AECGDGIUVCFUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7IN4O2/c6-12-5(11)4(7)1-3-2-8-10-9-3/h2,4H,1,7H2,(H,8,9,10).
What are the key properties of iodo 2-amino-3-(2H-triazol-4-yl)propanoate?
iodo 2-amino-3-(2H-triazol-4-yl)propanoate has a molecular weight of 282.04 g/mol, XLogP of -0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 2-amino-3-(2H-triazol-4-yl)propanoate is sourced from PubChem (CID 137445135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).