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

C7H11N3O2 — CID 62696238

IUPAC2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetic acid
SMILESCC(C)n1cnnc1CC(=O)O
InChIInChI=1S/C7H11N3O2/c1-5(2)10-4-8-9-6(10)3-7(11)12/h4-5H,3H2,1-2H3,(H,11,12)
InChIKeyATRRAXPUJOOKMM-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.49
Rot. Bonds3

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

2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetic acid (PubChem CID 62696238) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetic acid
PubChem CID62696238
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetic acid
SMILESCC(C)n1cnnc1CC(=O)O
InChIInChI=1S/C7H11N3O2/c1-5(2)10-4-8-9-6(10)3-7(11)12/h4-5H,3H2,1-2H3,(H,11,12)
InChIKeyATRRAXPUJOOKMM-UHFFFAOYSA-N
XLogP0.49
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetic acid?
The IUPAC name of 2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetic acid (CID 62696238) is 2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetic acid.
What is the SMILES notation for 2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetic acid?
The canonical SMILES for 2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetic acid is CC(C)n1cnnc1CC(=O)O.
What is the InChIKey of 2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetic acid?
The InChIKey is ATRRAXPUJOOKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-5(2)10-4-8-9-6(10)3-7(11)12/h4-5H,3H2,1-2H3,(H,11,12).
What are the key properties of 2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetic acid?
2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetic acid has a molecular weight of 169.18 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-yl-1,2,4-triazol-3-yl)acetic acid is sourced from PubChem (CID 62696238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).