1-[5-chloro-1-(2-hydroxyethyl)triazol-4-yl]ethanone;ethane

C8H14ClN3O2 — CID 166119410

IUPAC1-[5-chloro-1-(2-hydroxyethyl)triazol-4-yl]ethanone;ethane
SMILESCC.CC(=O)c1nnn(CCO)c1Cl
InChIInChI=1S/C6H8ClN3O2.C2H6/c1-4(12)5-6(7)10(2-3-11)9-8-5;1-2/h11H,2-3H2,1H3;1-2H3
InChIKeyIBIZNGFZQAANAE-UHFFFAOYSA-N
MW219.67 g/mol
LogP1.15
Rot. Bonds3

About 1-[5-chloro-1-(2-hydroxyethyl)triazol-4-yl]ethanone;ethane

1-[5-chloro-1-(2-hydroxyethyl)triazol-4-yl]ethanone;ethane (PubChem CID 166119410) has the molecular formula C8H14ClN3O2 and a molecular weight of 219.67 g/mol. Its IUPAC name is 1-[5-chloro-1-(2-hydroxyethyl)triazol-4-yl]ethanone;ethane.

Molecular Properties

Compound Name1-[5-chloro-1-(2-hydroxyethyl)triazol-4-yl]ethanone;ethane
PubChem CID166119410
Molecular FormulaC8H14ClN3O2
Molecular Weight219.67 g/mol
Exact Mass219.08
IUPAC Name1-[5-chloro-1-(2-hydroxyethyl)triazol-4-yl]ethanone;ethane
SMILESCC.CC(=O)c1nnn(CCO)c1Cl
InChIInChI=1S/C6H8ClN3O2.C2H6/c1-4(12)5-6(7)10(2-3-11)9-8-5;1-2/h11H,2-3H2,1H3;1-2H3
InChIKeyIBIZNGFZQAANAE-UHFFFAOYSA-N
XLogP1.15
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-1-(2-hydroxyethyl)triazol-4-yl]ethanone;ethane?
The IUPAC name of 1-[5-chloro-1-(2-hydroxyethyl)triazol-4-yl]ethanone;ethane (CID 166119410) is 1-[5-chloro-1-(2-hydroxyethyl)triazol-4-yl]ethanone;ethane.
What is the SMILES notation for 1-[5-chloro-1-(2-hydroxyethyl)triazol-4-yl]ethanone;ethane?
The canonical SMILES for 1-[5-chloro-1-(2-hydroxyethyl)triazol-4-yl]ethanone;ethane is CC.CC(=O)c1nnn(CCO)c1Cl.
What is the InChIKey of 1-[5-chloro-1-(2-hydroxyethyl)triazol-4-yl]ethanone;ethane?
The InChIKey is IBIZNGFZQAANAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN3O2.C2H6/c1-4(12)5-6(7)10(2-3-11)9-8-5;1-2/h11H,2-3H2,1H3;1-2H3.
What are the key properties of 1-[5-chloro-1-(2-hydroxyethyl)triazol-4-yl]ethanone;ethane?
1-[5-chloro-1-(2-hydroxyethyl)triazol-4-yl]ethanone;ethane has a molecular weight of 219.67 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-1-(2-hydroxyethyl)triazol-4-yl]ethanone;ethane is sourced from PubChem (CID 166119410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).