5-tert-butyl-1H-1,2,4-triazole-3-carboxylic acid

C7H11N3O2 — CID 55263666

IUPAC5-tert-butyl-1H-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)O)n[nH]1
InChIInChI=1S/C7H11N3O2/c1-7(2,3)6-8-4(5(11)12)9-10-6/h1-3H3,(H,11,12)(H,8,9,10)
InChIKeyLCLVNYLSRRPIPZ-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.80
Rot. Bonds1

About 5-tert-butyl-1H-1,2,4-triazole-3-carboxylic acid

5-tert-butyl-1H-1,2,4-triazole-3-carboxylic acid (PubChem CID 55263666) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 5-tert-butyl-1H-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1H-1,2,4-triazole-3-carboxylic acid
PubChem CID55263666
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name5-tert-butyl-1H-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)(C)c1nc(C(=O)O)n[nH]1
InChIInChI=1S/C7H11N3O2/c1-7(2,3)6-8-4(5(11)12)9-10-6/h1-3H3,(H,11,12)(H,8,9,10)
InChIKeyLCLVNYLSRRPIPZ-UHFFFAOYSA-N
XLogP0.80
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1H-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-1H-1,2,4-triazole-3-carboxylic acid (CID 55263666) is 5-tert-butyl-1H-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1H-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1H-1,2,4-triazole-3-carboxylic acid is CC(C)(C)c1nc(C(=O)O)n[nH]1.
What is the InChIKey of 5-tert-butyl-1H-1,2,4-triazole-3-carboxylic acid?
The InChIKey is LCLVNYLSRRPIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-7(2,3)6-8-4(5(11)12)9-10-6/h1-3H3,(H,11,12)(H,8,9,10).
What are the key properties of 5-tert-butyl-1H-1,2,4-triazole-3-carboxylic acid?
5-tert-butyl-1H-1,2,4-triazole-3-carboxylic acid has a molecular weight of 169.18 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1H-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 55263666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).