tert-butyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate

C9H15N3O3 — CID 71756059

IUPACtert-butyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cc(CO)nn1
InChIInChI=1S/C9H15N3O3/c1-9(2,3)15-8(14)5-12-4-7(6-13)10-11-12/h4,13H,5-6H2,1-3H3
InChIKeyZIKQEFBJVMVLHP-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.11
Rot. Bonds3

About tert-butyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate

tert-butyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate (PubChem CID 71756059) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is tert-butyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate
PubChem CID71756059
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Nametert-butyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1cc(CO)nn1
InChIInChI=1S/C9H15N3O3/c1-9(2,3)15-8(14)5-12-4-7(6-13)10-11-12/h4,13H,5-6H2,1-3H3
InChIKeyZIKQEFBJVMVLHP-UHFFFAOYSA-N
XLogP0.11
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate (CID 71756059) is tert-butyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate is CC(C)(C)OC(=O)Cn1cc(CO)nn1.
What is the InChIKey of tert-butyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate?
The InChIKey is ZIKQEFBJVMVLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-9(2,3)15-8(14)5-12-4-7(6-13)10-11-12/h4,13H,5-6H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate?
tert-butyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate has a molecular weight of 213.24 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(hydroxymethyl)triazol-1-yl]acetate is sourced from PubChem (CID 71756059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).