1-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-one

C7H11N3O2 — CID 166119284

IUPAC1-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-one
SMILESCC(=O)Cc1cn(CCO)nn1
InChIInChI=1S/C7H11N3O2/c1-6(12)4-7-5-10(2-3-11)9-8-7/h5,11H,2-4H2,1H3
InChIKeyXENIRCSAOIVSHD-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.60
Rot. Bonds4

About 1-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-one

1-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-one (PubChem CID 166119284) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 1-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-one
PubChem CID166119284
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name1-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-one
SMILESCC(=O)Cc1cn(CCO)nn1
InChIInChI=1S/C7H11N3O2/c1-6(12)4-7-5-10(2-3-11)9-8-7/h5,11H,2-4H2,1H3
InChIKeyXENIRCSAOIVSHD-UHFFFAOYSA-N
XLogP-0.60
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-one?
The IUPAC name of 1-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-one (CID 166119284) is 1-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-one.
What is the SMILES notation for 1-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-one?
The canonical SMILES for 1-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-one is CC(=O)Cc1cn(CCO)nn1.
What is the InChIKey of 1-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-one?
The InChIKey is XENIRCSAOIVSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-6(12)4-7-5-10(2-3-11)9-8-7/h5,11H,2-4H2,1H3.
What are the key properties of 1-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-one?
1-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-one has a molecular weight of 169.18 g/mol, XLogP of -0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-hydroxyethyl)triazol-4-yl]propan-2-one is sourced from PubChem (CID 166119284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).