tert-butyl 2-(1H-1,2,4-triazol-5-yl)acetate

C8H13N3O2 — CID 161479611

IUPACtert-butyl 2-(1H-1,2,4-triazol-5-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1ncn[nH]1
InChIInChI=1S/C8H13N3O2/c1-8(2,3)13-7(12)4-6-9-5-10-11-6/h5H,4H2,1-3H3,(H,9,10,11)
InChIKeyWEEHZZCZEOOOMO-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.69
Rot. Bonds2

About tert-butyl 2-(1H-1,2,4-triazol-5-yl)acetate

tert-butyl 2-(1H-1,2,4-triazol-5-yl)acetate (PubChem CID 161479611) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is tert-butyl 2-(1H-1,2,4-triazol-5-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(1H-1,2,4-triazol-5-yl)acetate
PubChem CID161479611
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Nametert-butyl 2-(1H-1,2,4-triazol-5-yl)acetate
SMILESCC(C)(C)OC(=O)Cc1ncn[nH]1
InChIInChI=1S/C8H13N3O2/c1-8(2,3)13-7(12)4-6-9-5-10-11-6/h5H,4H2,1-3H3,(H,9,10,11)
InChIKeyWEEHZZCZEOOOMO-UHFFFAOYSA-N
XLogP0.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1H-1,2,4-triazol-5-yl)acetate?
The IUPAC name of tert-butyl 2-(1H-1,2,4-triazol-5-yl)acetate (CID 161479611) is tert-butyl 2-(1H-1,2,4-triazol-5-yl)acetate.
What is the SMILES notation for tert-butyl 2-(1H-1,2,4-triazol-5-yl)acetate?
The canonical SMILES for tert-butyl 2-(1H-1,2,4-triazol-5-yl)acetate is CC(C)(C)OC(=O)Cc1ncn[nH]1.
What is the InChIKey of tert-butyl 2-(1H-1,2,4-triazol-5-yl)acetate?
The InChIKey is WEEHZZCZEOOOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-8(2,3)13-7(12)4-6-9-5-10-11-6/h5H,4H2,1-3H3,(H,9,10,11).
What are the key properties of tert-butyl 2-(1H-1,2,4-triazol-5-yl)acetate?
tert-butyl 2-(1H-1,2,4-triazol-5-yl)acetate has a molecular weight of 183.21 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1H-1,2,4-triazol-5-yl)acetate is sourced from PubChem (CID 161479611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).