tert-butyl 1,2,4-triazole-1-carboxylate

C7H11N3O2 — CID 3716936

IUPACtert-butyl 1,2,4-triazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cncn1
InChIInChI=1S/C7H11N3O2/c1-7(2,3)12-6(11)10-5-8-4-9-10/h4-5H,1-3H3
InChIKeyXWUFRDJEUOAMNW-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.06
Rot. Bonds

About tert-butyl 1,2,4-triazole-1-carboxylate

tert-butyl 1,2,4-triazole-1-carboxylate (PubChem CID 3716936) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is tert-butyl 1,2,4-triazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,2,4-triazole-1-carboxylate
PubChem CID3716936
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Nametert-butyl 1,2,4-triazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cncn1
InChIInChI=1S/C7H11N3O2/c1-7(2,3)12-6(11)10-5-8-4-9-10/h4-5H,1-3H3
InChIKeyXWUFRDJEUOAMNW-UHFFFAOYSA-N
XLogP1.06
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,2,4-triazole-1-carboxylate?
The IUPAC name of tert-butyl 1,2,4-triazole-1-carboxylate (CID 3716936) is tert-butyl 1,2,4-triazole-1-carboxylate.
What is the SMILES notation for tert-butyl 1,2,4-triazole-1-carboxylate?
The canonical SMILES for tert-butyl 1,2,4-triazole-1-carboxylate is CC(C)(C)OC(=O)n1cncn1.
What is the InChIKey of tert-butyl 1,2,4-triazole-1-carboxylate?
The InChIKey is XWUFRDJEUOAMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-7(2,3)12-6(11)10-5-8-4-9-10/h4-5H,1-3H3.
What are the key properties of tert-butyl 1,2,4-triazole-1-carboxylate?
tert-butyl 1,2,4-triazole-1-carboxylate has a molecular weight of 169.18 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,2,4-triazole-1-carboxylate is sourced from PubChem (CID 3716936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).