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

C7H11N3O2 — CID 134892825

IUPACtert-butyl 1,2,4-triazole-4-carboxylate
SMILESCC(C)(C)OC(=O)n1cnnc1
InChIInChI=1S/C7H11N3O2/c1-7(2,3)12-6(11)10-4-8-9-5-10/h4-5H,1-3H3
InChIKeyZBEZFMGKWPPAFL-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.06
Rot. Bonds

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

tert-butyl 1,2,4-triazole-4-carboxylate (PubChem CID 134892825) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is tert-butyl 1,2,4-triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,2,4-triazole-4-carboxylate
PubChem CID134892825
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Nametert-butyl 1,2,4-triazole-4-carboxylate
SMILESCC(C)(C)OC(=O)n1cnnc1
InChIInChI=1S/C7H11N3O2/c1-7(2,3)12-6(11)10-4-8-9-5-10/h4-5H,1-3H3
InChIKeyZBEZFMGKWPPAFL-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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Related Compounds

tert-butyl 3-amino-1H-1,2,4-triazole-1-carboxylate
CID 75481316
1-tert-Butoxycarbonyl-1,2,4-triazole
CID 3716936
tert-butyl 5-amino-1H-1,2,4-triazole-1-carboxylate
CID 75480793
Propyl 1,2,4-triazole-1-carboxylate
CID 21059216
Tert-butyl tetrazole-1-carboxylate
CID 117988338
4-Methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,4-triazole
CID 134453248
Propan-2-yl 1,2,4-triazole-1-carboxylate
CID 140947581
Tert-butyl 1,2,4-triazol-1-ylsulfanylformate
CID 160021662
Tert-butyl 5-bromo-1,2,4-triazole-1-carboxylate
CID 163208955
Ethyl 3-amino-1,2,4-triazole-4-carboxylate
CID 21782490
tert-butyl (NZ)-N-[amino(1,2,4-triazol-1-yl)methylidene]carbamate
CID 22831541
Ethyl 4H-1,2,4-triazole-4-carboxylate
CID 45089948

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,2,4-triazole-4-carboxylate?
The IUPAC name of tert-butyl 1,2,4-triazole-4-carboxylate (CID 134892825) is tert-butyl 1,2,4-triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 1,2,4-triazole-4-carboxylate?
The canonical SMILES for tert-butyl 1,2,4-triazole-4-carboxylate is CC(C)(C)OC(=O)n1cnnc1.
What is the InChIKey of tert-butyl 1,2,4-triazole-4-carboxylate?
The InChIKey is ZBEZFMGKWPPAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-7(2,3)12-6(11)10-4-8-9-5-10/h4-5H,1-3H3.
What are the key properties of tert-butyl 1,2,4-triazole-4-carboxylate?
tert-butyl 1,2,4-triazole-4-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-4-carboxylate is sourced from PubChem (CID 134892825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).