ethane;1-[3-(2-hydroxyethyl)triazol-4-yl]ethanone

C8H15N3O2 — CID 166119301

IUPACethane;1-[3-(2-hydroxyethyl)triazol-4-yl]ethanone
SMILESCC.CC(=O)c1cnnn1CCO
InChIInChI=1S/C6H9N3O2.C2H6/c1-5(11)6-4-7-8-9(6)2-3-10;1-2/h4,10H,2-3H2,1H3;1-2H3
InChIKeyKVYNXWYDYVXUAD-UHFFFAOYSA-N
MW185.23 g/mol
LogP0.50
Rot. Bonds3

About ethane;1-[3-(2-hydroxyethyl)triazol-4-yl]ethanone

ethane;1-[3-(2-hydroxyethyl)triazol-4-yl]ethanone (PubChem CID 166119301) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is ethane;1-[3-(2-hydroxyethyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Nameethane;1-[3-(2-hydroxyethyl)triazol-4-yl]ethanone
PubChem CID166119301
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Nameethane;1-[3-(2-hydroxyethyl)triazol-4-yl]ethanone
SMILESCC.CC(=O)c1cnnn1CCO
InChIInChI=1S/C6H9N3O2.C2H6/c1-5(11)6-4-7-8-9(6)2-3-10;1-2/h4,10H,2-3H2,1H3;1-2H3
InChIKeyKVYNXWYDYVXUAD-UHFFFAOYSA-N
XLogP0.50
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[3-(2-hydroxyethyl)triazol-4-yl]ethanone?
The IUPAC name of ethane;1-[3-(2-hydroxyethyl)triazol-4-yl]ethanone (CID 166119301) is ethane;1-[3-(2-hydroxyethyl)triazol-4-yl]ethanone.
What is the SMILES notation for ethane;1-[3-(2-hydroxyethyl)triazol-4-yl]ethanone?
The canonical SMILES for ethane;1-[3-(2-hydroxyethyl)triazol-4-yl]ethanone is CC.CC(=O)c1cnnn1CCO.
What is the InChIKey of ethane;1-[3-(2-hydroxyethyl)triazol-4-yl]ethanone?
The InChIKey is KVYNXWYDYVXUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2.C2H6/c1-5(11)6-4-7-8-9(6)2-3-10;1-2/h4,10H,2-3H2,1H3;1-2H3.
What are the key properties of ethane;1-[3-(2-hydroxyethyl)triazol-4-yl]ethanone?
ethane;1-[3-(2-hydroxyethyl)triazol-4-yl]ethanone has a molecular weight of 185.23 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[3-(2-hydroxyethyl)triazol-4-yl]ethanone is sourced from PubChem (CID 166119301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).