ethyl 2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)acetate

C10H17N3O2 — CID 118344011

IUPACethyl 2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)acetate
SMILESCCOC(=O)Cc1nc(C(C)(C)C)n[nH]1
InChIInChI=1S/C10H17N3O2/c1-5-15-8(14)6-7-11-9(13-12-7)10(2,3)4/h5-6H2,1-4H3,(H,11,12,13)
InChIKeyVPNQVHSFGWBSHI-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.21
Rot. Bonds3

About ethyl 2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)acetate

ethyl 2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)acetate (PubChem CID 118344011) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl 2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)acetate
PubChem CID118344011
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Nameethyl 2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)acetate
SMILESCCOC(=O)Cc1nc(C(C)(C)C)n[nH]1
InChIInChI=1S/C10H17N3O2/c1-5-15-8(14)6-7-11-9(13-12-7)10(2,3)4/h5-6H2,1-4H3,(H,11,12,13)
InChIKeyVPNQVHSFGWBSHI-UHFFFAOYSA-N
XLogP1.21
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)acetate?
The IUPAC name of ethyl 2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)acetate (CID 118344011) is ethyl 2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)acetate.
What is the SMILES notation for ethyl 2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)acetate?
The canonical SMILES for ethyl 2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)acetate is CCOC(=O)Cc1nc(C(C)(C)C)n[nH]1.
What is the InChIKey of ethyl 2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)acetate?
The InChIKey is VPNQVHSFGWBSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-5-15-8(14)6-7-11-9(13-12-7)10(2,3)4/h5-6H2,1-4H3,(H,11,12,13).
What are the key properties of ethyl 2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)acetate?
ethyl 2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)acetate has a molecular weight of 211.26 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)acetate is sourced from PubChem (CID 118344011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).