2-[1-(2H-triazole-4-carbonyl)azetidin-3-yl]propanoic acid

C9H12N4O3 — CID 116681175

IUPAC2-[1-(2H-triazole-4-carbonyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)c2cn[nH]n2)C1
InChIInChI=1S/C9H12N4O3/c1-5(9(15)16)6-3-13(4-6)8(14)7-2-10-12-11-7/h2,5-6H,3-4H2,1H3,(H,15,16)(H,10,11,12)
InChIKeyILWCRDFNPZWQGC-UHFFFAOYSA-N
MW224.22 g/mol
LogP-0.40
Rot. Bonds3

About 2-[1-(2H-triazole-4-carbonyl)azetidin-3-yl]propanoic acid

2-[1-(2H-triazole-4-carbonyl)azetidin-3-yl]propanoic acid (PubChem CID 116681175) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 2-[1-(2H-triazole-4-carbonyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(2H-triazole-4-carbonyl)azetidin-3-yl]propanoic acid
PubChem CID116681175
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name2-[1-(2H-triazole-4-carbonyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)c2cn[nH]n2)C1
InChIInChI=1S/C9H12N4O3/c1-5(9(15)16)6-3-13(4-6)8(14)7-2-10-12-11-7/h2,5-6H,3-4H2,1H3,(H,15,16)(H,10,11,12)
InChIKeyILWCRDFNPZWQGC-UHFFFAOYSA-N
XLogP-0.40
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-propan-2-ylpyrrolidin-1-yl)-(2H-triazol-4-yl)methanone
CID 115686992
2-[1-(5-methyl-1H-pyrazole-3-carbonyl)azetidin-3-yl]propanoic acid
CID 116681018
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
CID 103975879
2-[1-(5-fluoropyridine-2-carbonyl)azetidin-3-yl]propanoic acid
CID 116681608
azocan-1-yl(2H-triazol-4-yl)methanone
CID 47335062
1-(2H-triazole-4-carbonyl)piperidine-3,4-dicarboxylic acid
CID 112568004
[(3R)-3-aminopyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
CID 115301640
2-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]propanoic acid
CID 116682305
(3-methoxypyrrolidin-1-yl)-(2H-triazol-4-yl)methanone
CID 103536935
[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
CID 72882169
(4-bromopiperidin-1-yl)-(2H-triazol-4-yl)methanone
CID 80662677
2-methyl-2-[1-(2H-triazole-4-carbonyl)piperidin-3-yl]propanoic acid
CID 83198185

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2H-triazole-4-carbonyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(2H-triazole-4-carbonyl)azetidin-3-yl]propanoic acid (CID 116681175) is 2-[1-(2H-triazole-4-carbonyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(2H-triazole-4-carbonyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(2H-triazole-4-carbonyl)azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(=O)c2cn[nH]n2)C1.
What is the InChIKey of 2-[1-(2H-triazole-4-carbonyl)azetidin-3-yl]propanoic acid?
The InChIKey is ILWCRDFNPZWQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-5(9(15)16)6-3-13(4-6)8(14)7-2-10-12-11-7/h2,5-6H,3-4H2,1H3,(H,15,16)(H,10,11,12).
What are the key properties of 2-[1-(2H-triazole-4-carbonyl)azetidin-3-yl]propanoic acid?
2-[1-(2H-triazole-4-carbonyl)azetidin-3-yl]propanoic acid has a molecular weight of 224.22 g/mol, XLogP of -0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2H-triazole-4-carbonyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).