tert-butyl 3-amino-1,2,4-triazole-1-carboxylate

C7H12N4O2 — CID 75481316

IUPACtert-butyl 3-amino-1,2,4-triazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(N)n1
InChIInChI=1S/C7H12N4O2/c1-7(2,3)13-6(12)11-4-9-5(8)10-11/h4H,1-3H3,(H2,8,10)
InChIKeyFJXSRCUWKNZLHE-UHFFFAOYSA-N
MW184.20 g/mol
LogP0.64
Rot. Bonds

About tert-butyl 3-amino-1,2,4-triazole-1-carboxylate

tert-butyl 3-amino-1,2,4-triazole-1-carboxylate (PubChem CID 75481316) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is tert-butyl 3-amino-1,2,4-triazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-1,2,4-triazole-1-carboxylate
PubChem CID75481316
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Nametert-butyl 3-amino-1,2,4-triazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(N)n1
InChIInChI=1S/C7H12N4O2/c1-7(2,3)13-6(12)11-4-9-5(8)10-11/h4H,1-3H3,(H2,8,10)
InChIKeyFJXSRCUWKNZLHE-UHFFFAOYSA-N
XLogP0.64
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-1,2,4-triazole-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-1,2,4-triazole-1-carboxylate (CID 75481316) is tert-butyl 3-amino-1,2,4-triazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-1,2,4-triazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-1,2,4-triazole-1-carboxylate is CC(C)(C)OC(=O)n1cnc(N)n1.
What is the InChIKey of tert-butyl 3-amino-1,2,4-triazole-1-carboxylate?
The InChIKey is FJXSRCUWKNZLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2/c1-7(2,3)13-6(12)11-4-9-5(8)10-11/h4H,1-3H3,(H2,8,10).
What are the key properties of tert-butyl 3-amino-1,2,4-triazole-1-carboxylate?
tert-butyl 3-amino-1,2,4-triazole-1-carboxylate has a molecular weight of 184.20 g/mol, XLogP of 0.64, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-1,2,4-triazole-1-carboxylate is sourced from PubChem (CID 75481316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).