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

C7H11N3O2 — CID 119031458

IUPAC1-tert-butyl-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)(C)n1cnc(C(=O)O)n1
InChIInChI=1S/C7H11N3O2/c1-7(2,3)10-4-8-5(9-10)6(11)12/h4H,1-3H3,(H,11,12)
InChIKeyNMDNBGLZSZSXEI-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.73
Rot. Bonds1

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

1-tert-butyl-1,2,4-triazole-3-carboxylic acid (PubChem CID 119031458) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 1-tert-butyl-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-1,2,4-triazole-3-carboxylic acid
PubChem CID119031458
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name1-tert-butyl-1,2,4-triazole-3-carboxylic acid
SMILESCC(C)(C)n1cnc(C(=O)O)n1
InChIInChI=1S/C7H11N3O2/c1-7(2,3)10-4-8-5(9-10)6(11)12/h4H,1-3H3,(H,11,12)
InChIKeyNMDNBGLZSZSXEI-UHFFFAOYSA-N
XLogP0.73
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-1,2,4-triazole-3-carboxylic acid (CID 119031458) is 1-tert-butyl-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-1,2,4-triazole-3-carboxylic acid is CC(C)(C)n1cnc(C(=O)O)n1.
What is the InChIKey of 1-tert-butyl-1,2,4-triazole-3-carboxylic acid?
The InChIKey is NMDNBGLZSZSXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-7(2,3)10-4-8-5(9-10)6(11)12/h4H,1-3H3,(H,11,12).
What are the key properties of 1-tert-butyl-1,2,4-triazole-3-carboxylic acid?
1-tert-butyl-1,2,4-triazole-3-carboxylic acid has a molecular weight of 169.18 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 119031458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).