3-cyclopropyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one

C12H19N3O — CID 114981433

IUPAC3-cyclopropyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
SMILESCC(C(=O)Cc1ncnn1C(C)C)C1CC1
InChIInChI=1S/C12H19N3O/c1-8(2)15-12(13-7-14-15)6-11(16)9(3)10-4-5-10/h7-10H,4-6H2,1-3H3
InChIKeyUEKWJPQRRZIWEP-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.02
Rot. Bonds5

About 3-cyclopropyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one

3-cyclopropyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one (PubChem CID 114981433) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-cyclopropyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one.

Molecular Properties

Compound Name3-cyclopropyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
PubChem CID114981433
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name3-cyclopropyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
SMILESCC(C(=O)Cc1ncnn1C(C)C)C1CC1
InChIInChI=1S/C12H19N3O/c1-8(2)15-12(13-7-14-15)6-11(16)9(3)10-4-5-10/h7-10H,4-6H2,1-3H3
InChIKeyUEKWJPQRRZIWEP-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2,2-Dimethyl-3-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]cyclopropyl]-2,2-dimethylpropan-1-one
CID 91505774
4,4,4-Trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one
CID 103311498
2-(2-Propan-2-yl-1,2,4-triazol-3-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone
CID 105110281
2-(2-Propan-2-yl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)cyclohexyl]ethanone
CID 105110285
1-(4,4-Difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 105110310
2-(2-Propan-2-yl-1,2,4-triazol-3-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 105110346
1-(4,4-Difluorocyclohexyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 105110612
2-(2-Ethyl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)cyclohexyl]ethanone
CID 105111418
2-(2-Propyl-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)cyclohexyl]ethanone
CID 105112072
1-(4,4-Difluorocyclohexyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
CID 105112098
1-(4,4-Difluorocyclohexyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 113681930
1-(3,3-Difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 114215556

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one?
The IUPAC name of 3-cyclopropyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one (CID 114981433) is 3-cyclopropyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one.
What is the SMILES notation for 3-cyclopropyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one?
The canonical SMILES for 3-cyclopropyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one is CC(C(=O)Cc1ncnn1C(C)C)C1CC1.
What is the InChIKey of 3-cyclopropyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one?
The InChIKey is UEKWJPQRRZIWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-8(2)15-12(13-7-14-15)6-11(16)9(3)10-4-5-10/h7-10H,4-6H2,1-3H3.
What are the key properties of 3-cyclopropyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one?
3-cyclopropyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one has a molecular weight of 221.30 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one is sourced from PubChem (CID 114981433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).