2-(1-methyl-1,2,4-triazol-3-yl)acetic acid

C5H7N3O2 — CID 70700275

IUPAC2-(1-methyl-1,2,4-triazol-3-yl)acetic acid
SMILESCn1cnc(CC(=O)O)n1
InChIInChI=1S/C5H7N3O2/c1-8-3-6-4(7-8)2-5(9)10/h3H,2H2,1H3,(H,9,10)
InChIKeyAAAKYNGQBVXISV-UHFFFAOYSA-N
MW141.13 g/mol
LogP-0.56
Rot. Bonds2

About 2-(1-methyl-1,2,4-triazol-3-yl)acetic acid

2-(1-methyl-1,2,4-triazol-3-yl)acetic acid (PubChem CID 70700275) has the molecular formula C5H7N3O2 and a molecular weight of 141.13 g/mol. Its IUPAC name is 2-(1-methyl-1,2,4-triazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-methyl-1,2,4-triazol-3-yl)acetic acid
PubChem CID70700275
Molecular FormulaC5H7N3O2
Molecular Weight141.13 g/mol
Exact Mass141.05
IUPAC Name2-(1-methyl-1,2,4-triazol-3-yl)acetic acid
SMILESCn1cnc(CC(=O)O)n1
InChIInChI=1S/C5H7N3O2/c1-8-3-6-4(7-8)2-5(9)10/h3H,2H2,1H3,(H,9,10)
InChIKeyAAAKYNGQBVXISV-UHFFFAOYSA-N
XLogP-0.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-1,2,4-triazol-3-yl)acetic acid?
The IUPAC name of 2-(1-methyl-1,2,4-triazol-3-yl)acetic acid (CID 70700275) is 2-(1-methyl-1,2,4-triazol-3-yl)acetic acid.
What is the SMILES notation for 2-(1-methyl-1,2,4-triazol-3-yl)acetic acid?
The canonical SMILES for 2-(1-methyl-1,2,4-triazol-3-yl)acetic acid is Cn1cnc(CC(=O)O)n1.
What is the InChIKey of 2-(1-methyl-1,2,4-triazol-3-yl)acetic acid?
The InChIKey is AAAKYNGQBVXISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2/c1-8-3-6-4(7-8)2-5(9)10/h3H,2H2,1H3,(H,9,10).
What are the key properties of 2-(1-methyl-1,2,4-triazol-3-yl)acetic acid?
2-(1-methyl-1,2,4-triazol-3-yl)acetic acid has a molecular weight of 141.13 g/mol, XLogP of -0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-1,2,4-triazol-3-yl)acetic acid is sourced from PubChem (CID 70700275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).