3-(4-methoxycarbonyltriazol-1-yl)propanoic acid

C7H9N3O4 — CID 83831589

IUPAC3-(4-methoxycarbonyltriazol-1-yl)propanoic acid
SMILESCOC(=O)c1cn(CCC(=O)O)nn1
InChIInChI=1S/C7H9N3O4/c1-14-7(13)5-4-10(9-8-5)3-2-6(11)12/h4H,2-3H2,1H3,(H,11,12)
InChIKeySXOZCXASYIJCFH-UHFFFAOYSA-N
MW199.17 g/mol
LogP-0.46
Rot. Bonds4

About 3-(4-methoxycarbonyltriazol-1-yl)propanoic acid

3-(4-methoxycarbonyltriazol-1-yl)propanoic acid (PubChem CID 83831589) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is 3-(4-methoxycarbonyltriazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-methoxycarbonyltriazol-1-yl)propanoic acid
PubChem CID83831589
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name3-(4-methoxycarbonyltriazol-1-yl)propanoic acid
SMILESCOC(=O)c1cn(CCC(=O)O)nn1
InChIInChI=1S/C7H9N3O4/c1-14-7(13)5-4-10(9-8-5)3-2-6(11)12/h4H,2-3H2,1H3,(H,11,12)
InChIKeySXOZCXASYIJCFH-UHFFFAOYSA-N
XLogP-0.46
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(4-methoxycarbonyltriazol-1-yl)propanoic acid 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

methyl 1-[3-(methylamino)-3-oxopropyl]triazole-4-carboxylate
CID 103107579
methyl 1-[2-(2-methoxyethoxy)ethyl]triazole-4-carboxylate
CID 104601014
methyl 1-[2-(4-methylpiperazin-1-yl)ethyl]triazole-4-carboxylate
CID 103107571
methyl 1-hex-5-ynyltriazole-4-carboxylate
CID 118627262
methyl 1-(2,2-dimethylpropyl)triazole-4-carboxylate
CID 58459637
methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103642859
methyl 1-phenacyltriazole-4-carboxylate
CID 56771311
methyl 1-(3-imidazol-1-ylpropyl)triazole-4-carboxylate
CID 104601011
methyl 1-(3-fluoro-2-methylidenebut-3-enyl)triazole-4-carboxylate
CID 91336495
methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate
CID 122241136
methyl 1-[(Z)-5-amino-6-(2-amino-1H-pyrrol-3-yl)hex-5-enyl]triazole-4-carboxylate
CID 144993098
methyl 1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxylate
CID 146336563

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxycarbonyltriazol-1-yl)propanoic acid?
The IUPAC name of 3-(4-methoxycarbonyltriazol-1-yl)propanoic acid (CID 83831589) is 3-(4-methoxycarbonyltriazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(4-methoxycarbonyltriazol-1-yl)propanoic acid?
The canonical SMILES for 3-(4-methoxycarbonyltriazol-1-yl)propanoic acid is COC(=O)c1cn(CCC(=O)O)nn1.
What is the InChIKey of 3-(4-methoxycarbonyltriazol-1-yl)propanoic acid?
The InChIKey is SXOZCXASYIJCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-14-7(13)5-4-10(9-8-5)3-2-6(11)12/h4H,2-3H2,1H3,(H,11,12).
What are the key properties of 3-(4-methoxycarbonyltriazol-1-yl)propanoic acid?
3-(4-methoxycarbonyltriazol-1-yl)propanoic acid has a molecular weight of 199.17 g/mol, XLogP of -0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxycarbonyltriazol-1-yl)propanoic acid is sourced from PubChem (CID 83831589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).