2-(1,2,4-triazol-4-yl)acetic acid

C4H5N3O2 — CID 12888432

IUPAC2-(1,2,4-triazol-4-yl)acetic acid
SMILESO=C(O)Cn1cnnc1
InChIInChI=1S/C4H5N3O2/c8-4(9)1-7-2-5-6-3-7/h2-3H,1H2,(H,8,9)
InChIKeyNPLHXOPRCBNQFM-UHFFFAOYSA-N
MW127.10 g/mol
LogP-0.64
Rot. Bonds2

About 2-(1,2,4-triazol-4-yl)acetic acid

2-(1,2,4-triazol-4-yl)acetic acid (PubChem CID 12888432) has the molecular formula C4H5N3O2 and a molecular weight of 127.10 g/mol. Its IUPAC name is 2-(1,2,4-triazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(1,2,4-triazol-4-yl)acetic acid
PubChem CID12888432
Molecular FormulaC4H5N3O2
Molecular Weight127.10 g/mol
Exact Mass127.04
IUPAC Name2-(1,2,4-triazol-4-yl)acetic acid
SMILESO=C(O)Cn1cnnc1
InChIInChI=1S/C4H5N3O2/c8-4(9)1-7-2-5-6-3-7/h2-3H,1H2,(H,8,9)
InChIKeyNPLHXOPRCBNQFM-UHFFFAOYSA-N
XLogP-0.64
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.10
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-4-yl)acetic acid?
The IUPAC name of 2-(1,2,4-triazol-4-yl)acetic acid (CID 12888432) is 2-(1,2,4-triazol-4-yl)acetic acid.
What is the SMILES notation for 2-(1,2,4-triazol-4-yl)acetic acid?
The canonical SMILES for 2-(1,2,4-triazol-4-yl)acetic acid is O=C(O)Cn1cnnc1.
What is the InChIKey of 2-(1,2,4-triazol-4-yl)acetic acid?
The InChIKey is NPLHXOPRCBNQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2/c8-4(9)1-7-2-5-6-3-7/h2-3H,1H2,(H,8,9).
What are the key properties of 2-(1,2,4-triazol-4-yl)acetic acid?
2-(1,2,4-triazol-4-yl)acetic acid has a molecular weight of 127.10 g/mol, XLogP of -0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-4-yl)acetic acid is sourced from PubChem (CID 12888432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).