2-(4-methoxycarbonyltriazol-1-yl)butanoic acid

C8H11N3O4 — CID 12033803

IUPAC2-(4-methoxycarbonyltriazol-1-yl)butanoic acid
SMILESCCC(C(=O)O)n1cc(C(=O)OC)nn1
InChIInChI=1S/C8H11N3O4/c1-3-6(7(12)13)11-4-5(9-10-11)8(14)15-2/h4,6H,3H2,1-2H3,(H,12,13)
InChIKeyMTLVOQPISAFLHN-UHFFFAOYSA-N
MW213.19 g/mol
LogP0.10
Rot. Bonds4

About 2-(4-methoxycarbonyltriazol-1-yl)butanoic acid

2-(4-methoxycarbonyltriazol-1-yl)butanoic acid (PubChem CID 12033803) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 2-(4-methoxycarbonyltriazol-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(4-methoxycarbonyltriazol-1-yl)butanoic acid
PubChem CID12033803
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name2-(4-methoxycarbonyltriazol-1-yl)butanoic acid
SMILESCCC(C(=O)O)n1cc(C(=O)OC)nn1
InChIInChI=1S/C8H11N3O4/c1-3-6(7(12)13)11-4-5(9-10-11)8(14)15-2/h4,6H,3H2,1-2H3,(H,12,13)
InChIKeyMTLVOQPISAFLHN-UHFFFAOYSA-N
XLogP0.10
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxycarbonyltriazol-1-yl)butanoic acid?
The IUPAC name of 2-(4-methoxycarbonyltriazol-1-yl)butanoic acid (CID 12033803) is 2-(4-methoxycarbonyltriazol-1-yl)butanoic acid.
What is the SMILES notation for 2-(4-methoxycarbonyltriazol-1-yl)butanoic acid?
The canonical SMILES for 2-(4-methoxycarbonyltriazol-1-yl)butanoic acid is CCC(C(=O)O)n1cc(C(=O)OC)nn1.
What is the InChIKey of 2-(4-methoxycarbonyltriazol-1-yl)butanoic acid?
The InChIKey is MTLVOQPISAFLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-3-6(7(12)13)11-4-5(9-10-11)8(14)15-2/h4,6H,3H2,1-2H3,(H,12,13).
What are the key properties of 2-(4-methoxycarbonyltriazol-1-yl)butanoic acid?
2-(4-methoxycarbonyltriazol-1-yl)butanoic acid has a molecular weight of 213.19 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxycarbonyltriazol-1-yl)butanoic acid is sourced from PubChem (CID 12033803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).