2-(2H-triazol-4-yl)ethyl 2-methylpropanoate

C8H13N3O2 — CID 138464580

IUPAC2-(2H-triazol-4-yl)ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCc1cn[nH]n1
InChIInChI=1S/C8H13N3O2/c1-6(2)8(12)13-4-3-7-5-9-11-10-7/h5-6H,3-4H2,1-2H3,(H,9,10,11)
InChIKeyKSKLOGBJHLFMCO-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.55
Rot. Bonds4

About 2-(2H-triazol-4-yl)ethyl 2-methylpropanoate

2-(2H-triazol-4-yl)ethyl 2-methylpropanoate (PubChem CID 138464580) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-(2H-triazol-4-yl)ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-(2H-triazol-4-yl)ethyl 2-methylpropanoate
PubChem CID138464580
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name2-(2H-triazol-4-yl)ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCc1cn[nH]n1
InChIInChI=1S/C8H13N3O2/c1-6(2)8(12)13-4-3-7-5-9-11-10-7/h5-6H,3-4H2,1-2H3,(H,9,10,11)
InChIKeyKSKLOGBJHLFMCO-UHFFFAOYSA-N
XLogP0.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-triazol-4-yl)ethyl 2-methylpropanoate?
The IUPAC name of 2-(2H-triazol-4-yl)ethyl 2-methylpropanoate (CID 138464580) is 2-(2H-triazol-4-yl)ethyl 2-methylpropanoate.
What is the SMILES notation for 2-(2H-triazol-4-yl)ethyl 2-methylpropanoate?
The canonical SMILES for 2-(2H-triazol-4-yl)ethyl 2-methylpropanoate is CC(C)C(=O)OCCc1cn[nH]n1.
What is the InChIKey of 2-(2H-triazol-4-yl)ethyl 2-methylpropanoate?
The InChIKey is KSKLOGBJHLFMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-6(2)8(12)13-4-3-7-5-9-11-10-7/h5-6H,3-4H2,1-2H3,(H,9,10,11).
What are the key properties of 2-(2H-triazol-4-yl)ethyl 2-methylpropanoate?
2-(2H-triazol-4-yl)ethyl 2-methylpropanoate has a molecular weight of 183.21 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-triazol-4-yl)ethyl 2-methylpropanoate is sourced from PubChem (CID 138464580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).