(E)-1-(2-ethyl-1,2,4-triazol-3-yl)hex-3-en-2-one

C10H15N3O — CID 103454303

IUPAC(E)-1-(2-ethyl-1,2,4-triazol-3-yl)hex-3-en-2-one
SMILESCC/C=C/C(=O)Cc1ncnn1CC
InChIInChI=1S/C10H15N3O/c1-3-5-6-9(14)7-10-11-8-12-13(10)4-2/h5-6,8H,3-4,7H2,1-2H3/b6-5+
InChIKeyLHXUSHFOSHCXFA-AATRIKPKSA-N
MW193.25 g/mol
LogP1.38
Rot. Bonds5

About (E)-1-(2-ethyl-1,2,4-triazol-3-yl)hex-3-en-2-one

(E)-1-(2-ethyl-1,2,4-triazol-3-yl)hex-3-en-2-one (PubChem CID 103454303) has the molecular formula C10H15N3O and a molecular weight of 193.25 g/mol. Its IUPAC name is (E)-1-(2-ethyl-1,2,4-triazol-3-yl)hex-3-en-2-one.

Molecular Properties

Compound Name(E)-1-(2-ethyl-1,2,4-triazol-3-yl)hex-3-en-2-one
PubChem CID103454303
Molecular FormulaC10H15N3O
Molecular Weight193.25 g/mol
Exact Mass193.12
IUPAC Name(E)-1-(2-ethyl-1,2,4-triazol-3-yl)hex-3-en-2-one
SMILESCC/C=C/C(=O)Cc1ncnn1CC
InChIInChI=1S/C10H15N3O/c1-3-5-6-9(14)7-10-11-8-12-13(10)4-2/h5-6,8H,3-4,7H2,1-2H3/b6-5+
InChIKeyLHXUSHFOSHCXFA-AATRIKPKSA-N
XLogP1.38
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(2-propyl-1,2,4-triazol-3-yl)hex-3-en-2-one
CID 103454304
(E)-1-(2-propyl-1,2,4-triazol-3-yl)pent-3-en-2-one
CID 103453420
1-(2-ethyl-1,2,4-triazol-3-yl)-3-hydroxybutan-2-one
CID 103451467
1-(2-ethyl-1,2,4-triazol-3-yl)-3-propylhexan-2-one
CID 115779150
(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
3-ethoxy-1-(2-ethyl-1,2,4-triazol-3-yl)-3-methylbutan-2-one
CID 116710114
6-amino-1-(2-ethyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116572036
2-(2-ethyl-1,2,4-triazol-3-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 105111466
2-(2-ethyl-1,2,4-triazol-3-yl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 112680629
1-[2-(2-aminoethyl)phenyl]-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 116577483

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-ethyl-1,2,4-triazol-3-yl)hex-3-en-2-one?
The IUPAC name of (E)-1-(2-ethyl-1,2,4-triazol-3-yl)hex-3-en-2-one (CID 103454303) is (E)-1-(2-ethyl-1,2,4-triazol-3-yl)hex-3-en-2-one.
What is the SMILES notation for (E)-1-(2-ethyl-1,2,4-triazol-3-yl)hex-3-en-2-one?
The canonical SMILES for (E)-1-(2-ethyl-1,2,4-triazol-3-yl)hex-3-en-2-one is CC/C=C/C(=O)Cc1ncnn1CC.
What is the InChIKey of (E)-1-(2-ethyl-1,2,4-triazol-3-yl)hex-3-en-2-one?
The InChIKey is LHXUSHFOSHCXFA-AATRIKPKSA-N. The full InChI is InChI=1S/C10H15N3O/c1-3-5-6-9(14)7-10-11-8-12-13(10)4-2/h5-6,8H,3-4,7H2,1-2H3/b6-5+.
What are the key properties of (E)-1-(2-ethyl-1,2,4-triazol-3-yl)hex-3-en-2-one?
(E)-1-(2-ethyl-1,2,4-triazol-3-yl)hex-3-en-2-one has a molecular weight of 193.25 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-ethyl-1,2,4-triazol-3-yl)hex-3-en-2-one is sourced from PubChem (CID 103454303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).