3-[1-(carboxymethyl)-5-methyltriazol-4-yl]propanoic acid

C8H11N3O4 — CID 82202885

IUPAC3-[1-(carboxymethyl)-5-methyltriazol-4-yl]propanoic acid
SMILESCc1c(CCC(=O)O)nnn1CC(=O)O
InChIInChI=1S/C8H11N3O4/c1-5-6(2-3-7(12)13)9-10-11(5)4-8(14)15/h2-4H2,1H3,(H,12,13)(H,14,15)
InChIKeyUNQSMTXGUYDSAR-UHFFFAOYSA-N
MW213.19 g/mol
LogP-0.31
Rot. Bonds5

About 3-[1-(carboxymethyl)-5-methyltriazol-4-yl]propanoic acid

3-[1-(carboxymethyl)-5-methyltriazol-4-yl]propanoic acid (PubChem CID 82202885) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 3-[1-(carboxymethyl)-5-methyltriazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(carboxymethyl)-5-methyltriazol-4-yl]propanoic acid
PubChem CID82202885
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name3-[1-(carboxymethyl)-5-methyltriazol-4-yl]propanoic acid
SMILESCc1c(CCC(=O)O)nnn1CC(=O)O
InChIInChI=1S/C8H11N3O4/c1-5-6(2-3-7(12)13)9-10-11(5)4-8(14)15/h2-4H2,1H3,(H,12,13)(H,14,15)
InChIKeyUNQSMTXGUYDSAR-UHFFFAOYSA-N
XLogP-0.31
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(carboxymethyl)-5-methyltriazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(carboxymethyl)-5-methyltriazol-4-yl]propanoic acid (CID 82202885) is 3-[1-(carboxymethyl)-5-methyltriazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(carboxymethyl)-5-methyltriazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(carboxymethyl)-5-methyltriazol-4-yl]propanoic acid is Cc1c(CCC(=O)O)nnn1CC(=O)O.
What is the InChIKey of 3-[1-(carboxymethyl)-5-methyltriazol-4-yl]propanoic acid?
The InChIKey is UNQSMTXGUYDSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-5-6(2-3-7(12)13)9-10-11(5)4-8(14)15/h2-4H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-[1-(carboxymethyl)-5-methyltriazol-4-yl]propanoic acid?
3-[1-(carboxymethyl)-5-methyltriazol-4-yl]propanoic acid has a molecular weight of 213.19 g/mol, XLogP of -0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(carboxymethyl)-5-methyltriazol-4-yl]propanoic acid is sourced from PubChem (CID 82202885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).