3,3-dimethyl-2-(1,2,4-triazol-4-yl)butanoic acid

C8H13N3O2 — CID 63645502

IUPAC3,3-dimethyl-2-(1,2,4-triazol-4-yl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)n1cnnc1
InChIInChI=1S/C8H13N3O2/c1-8(2,3)6(7(12)13)11-4-9-10-5-11/h4-6H,1-3H3,(H,12,13)
InChIKeyDQWLKPVXAZXHHL-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.95
Rot. Bonds2

About 3,3-dimethyl-2-(1,2,4-triazol-4-yl)butanoic acid

3,3-dimethyl-2-(1,2,4-triazol-4-yl)butanoic acid (PubChem CID 63645502) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3,3-dimethyl-2-(1,2,4-triazol-4-yl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-(1,2,4-triazol-4-yl)butanoic acid
PubChem CID63645502
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name3,3-dimethyl-2-(1,2,4-triazol-4-yl)butanoic acid
SMILESCC(C)(C)C(C(=O)O)n1cnnc1
InChIInChI=1S/C8H13N3O2/c1-8(2,3)6(7(12)13)11-4-9-10-5-11/h4-6H,1-3H3,(H,12,13)
InChIKeyDQWLKPVXAZXHHL-UHFFFAOYSA-N
XLogP0.95
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-(1,2,4-triazol-4-yl)butanoic acid?
The IUPAC name of 3,3-dimethyl-2-(1,2,4-triazol-4-yl)butanoic acid (CID 63645502) is 3,3-dimethyl-2-(1,2,4-triazol-4-yl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-(1,2,4-triazol-4-yl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-(1,2,4-triazol-4-yl)butanoic acid is CC(C)(C)C(C(=O)O)n1cnnc1.
What is the InChIKey of 3,3-dimethyl-2-(1,2,4-triazol-4-yl)butanoic acid?
The InChIKey is DQWLKPVXAZXHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-8(2,3)6(7(12)13)11-4-9-10-5-11/h4-6H,1-3H3,(H,12,13).
What are the key properties of 3,3-dimethyl-2-(1,2,4-triazol-4-yl)butanoic acid?
3,3-dimethyl-2-(1,2,4-triazol-4-yl)butanoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-(1,2,4-triazol-4-yl)butanoic acid is sourced from PubChem (CID 63645502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).