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

C6H7N3O4 — CID 11367424

IUPAC2-(4-methoxycarbonyltriazol-1-yl)acetic acid
SMILESCOC(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C6H7N3O4/c1-13-6(12)4-2-9(8-7-4)3-5(10)11/h2H,3H2,1H3,(H,10,11)
InChIKeyPQBFKMPNIQZTFU-UHFFFAOYSA-N
MW185.14 g/mol
LogP-0.85
Rot. Bonds3

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

2-(4-methoxycarbonyltriazol-1-yl)acetic acid (PubChem CID 11367424) has the molecular formula C6H7N3O4 and a molecular weight of 185.14 g/mol. Its IUPAC name is 2-(4-methoxycarbonyltriazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-methoxycarbonyltriazol-1-yl)acetic acid
PubChem CID11367424
Molecular FormulaC6H7N3O4
Molecular Weight185.14 g/mol
Exact Mass185.04
IUPAC Name2-(4-methoxycarbonyltriazol-1-yl)acetic acid
SMILESCOC(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C6H7N3O4/c1-13-6(12)4-2-9(8-7-4)3-5(10)11/h2H,3H2,1H3,(H,10,11)
InChIKeyPQBFKMPNIQZTFU-UHFFFAOYSA-N
XLogP-0.85
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 5-0.85
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)acetic acid?
The IUPAC name of 2-(4-methoxycarbonyltriazol-1-yl)acetic acid (CID 11367424) is 2-(4-methoxycarbonyltriazol-1-yl)acetic acid.
What is the SMILES notation for 2-(4-methoxycarbonyltriazol-1-yl)acetic acid?
The canonical SMILES for 2-(4-methoxycarbonyltriazol-1-yl)acetic acid is COC(=O)c1cn(CC(=O)O)nn1.
What is the InChIKey of 2-(4-methoxycarbonyltriazol-1-yl)acetic acid?
The InChIKey is PQBFKMPNIQZTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4/c1-13-6(12)4-2-9(8-7-4)3-5(10)11/h2H,3H2,1H3,(H,10,11).
What are the key properties of 2-(4-methoxycarbonyltriazol-1-yl)acetic acid?
2-(4-methoxycarbonyltriazol-1-yl)acetic acid has a molecular weight of 185.14 g/mol, XLogP of -0.85, 3 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)acetic acid is sourced from PubChem (CID 11367424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).