2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetic acid

C8H11N3O2 — CID 62720548

IUPAC2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetic acid
SMILESCn1nc(C2CC2)nc1CC(=O)O
InChIInChI=1S/C8H11N3O2/c1-11-6(4-7(12)13)9-8(10-11)5-2-3-5/h5H,2-4H2,1H3,(H,12,13)
InChIKeyNYDJXTARNCUGMT-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.32
Rot. Bonds3

About 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetic acid

2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetic acid (PubChem CID 62720548) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetic acid
PubChem CID62720548
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetic acid
SMILESCn1nc(C2CC2)nc1CC(=O)O
InChIInChI=1S/C8H11N3O2/c1-11-6(4-7(12)13)9-8(10-11)5-2-3-5/h5H,2-4H2,1H3,(H,12,13)
InChIKeyNYDJXTARNCUGMT-UHFFFAOYSA-N
XLogP0.32
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetic acid?
The IUPAC name of 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetic acid (CID 62720548) is 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetic acid.
What is the SMILES notation for 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetic acid?
The canonical SMILES for 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetic acid is Cn1nc(C2CC2)nc1CC(=O)O.
What is the InChIKey of 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetic acid?
The InChIKey is NYDJXTARNCUGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-11-6(4-7(12)13)9-8(10-11)5-2-3-5/h5H,2-4H2,1H3,(H,12,13).
What are the key properties of 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetic acid?
2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetic acid has a molecular weight of 181.19 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetic acid is sourced from PubChem (CID 62720548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).