3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pent-3-en-2-one

C12H19N3O — CID 103447395

IUPAC3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pent-3-en-2-one
SMILESCC=C(CC)C(=O)Cc1ncnn1C(C)C
InChIInChI=1S/C12H19N3O/c1-5-10(6-2)11(16)7-12-13-8-14-15(12)9(3)4/h5,8-9H,6-7H2,1-4H3
InChIKeyWQJNTQNGSDXVCH-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.33
Rot. Bonds5

About 3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pent-3-en-2-one

3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pent-3-en-2-one (PubChem CID 103447395) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pent-3-en-2-one.

Molecular Properties

Compound Name3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pent-3-en-2-one
PubChem CID103447395
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pent-3-en-2-one
SMILESCC=C(CC)C(=O)Cc1ncnn1C(C)C
InChIInChI=1S/C12H19N3O/c1-5-10(6-2)11(16)7-12-13-8-14-15(12)9(3)4/h5,8-9H,6-7H2,1-4H3
InChIKeyWQJNTQNGSDXVCH-UHFFFAOYSA-N
XLogP2.33
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.33
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

1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 79493427
3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 116594219
3-cyclopropyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 114981433
3-phenyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 114029038
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-pyrrolidin-3-ylethanone
CID 116568448
4-methoxy-4-methyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pentan-2-one
CID 103023319
1-(6-bicyclo[3.1.0]hexanyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 114981552
1-(4-ethylthiadiazol-5-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 105110386
1-[1-(diethylamino)cyclopentyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 79058893
1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(prop-2-ynylamino)propan-2-one
CID 116589636
(2S)-2-amino-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid
CID 106702633
1-(2-propan-2-yl-1,2,4-triazol-3-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146999

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pent-3-en-2-one?
The IUPAC name of 3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pent-3-en-2-one (CID 103447395) is 3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pent-3-en-2-one.
What is the SMILES notation for 3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pent-3-en-2-one?
The canonical SMILES for 3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pent-3-en-2-one is CC=C(CC)C(=O)Cc1ncnn1C(C)C.
What is the InChIKey of 3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pent-3-en-2-one?
The InChIKey is WQJNTQNGSDXVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-5-10(6-2)11(16)7-12-13-8-14-15(12)9(3)4/h5,8-9H,6-7H2,1-4H3.
What are the key properties of 3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pent-3-en-2-one?
3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pent-3-en-2-one has a molecular weight of 221.30 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pent-3-en-2-one is sourced from PubChem (CID 103447395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).