1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one

C8H13N3O2 — CID 103451467

IUPAC1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one
SMILESCCn1ncnc1CC(=O)C(C)O
InChIInChI=1S/C8H13N3O2/c1-3-11-8(9-5-10-11)4-7(13)6(2)12/h5-6,12H,3-4H2,1-2H3
InChIKeyVJJCLIPSLGUFEQ-UHFFFAOYSA-N
MW183.21 g/mol
LogP-0.21
Rot. Bonds4

About 1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one

1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one (PubChem CID 103451467) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one.

Molecular Properties

Compound Name1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one
PubChem CID103451467
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one
SMILESCCn1ncnc1CC(=O)C(C)O
InChIInChI=1S/C8H13N3O2/c1-3-11-8(9-5-10-11)4-7(13)6(2)12/h5-6,12H,3-4H2,1-2H3
InChIKeyVJJCLIPSLGUFEQ-UHFFFAOYSA-N
XLogP-0.21
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one
CID 115779150
3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-5-methylsulfonylpentan-2-one
CID 116552032
3-amino-1-(2-ethyl-1,2,4-triazol-3-yl)-6-methoxyhexan-2-one
CID 116593803
3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-2-one
CID 116710114
1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 112574058
(E)-1-(2-ethyl-1,2,4-triazol-3-yl)hex-3-en-2-one
CID 103454303
1-(2-ethyl-1,2,4-triazol-3-yl)-2-methylpropan-1-one
CID 130529478
(2-ethyl-1,2,4-triazol-3-yl)methanol
CID 11412385
1-(2-ethyl-1,2,4-triazol-3-yl)-3-methyl-3-methylsulfonylbutan-2-one
CID 115779050
1-(3,5-dibromophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 114023198
1-cyclopropyl-1-hydroxy-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one
CID 103455915
6-amino-1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116572036

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one?
The IUPAC name of 1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one (CID 103451467) is 1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one.
What is the SMILES notation for 1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one?
The canonical SMILES for 1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one is CCn1ncnc1CC(=O)C(C)O.
What is the InChIKey of 1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one?
The InChIKey is VJJCLIPSLGUFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-3-11-8(9-5-10-11)4-7(13)6(2)12/h5-6,12H,3-4H2,1-2H3.
What are the key properties of 1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one?
1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one has a molecular weight of 183.21 g/mol, XLogP of -0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one is sourced from PubChem (CID 103451467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).