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

C15H19N3O — CID 114029038

IUPAC3-phenyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
SMILESCC(C(=O)Cc1ncnn1C(C)C)c1ccccc1
InChIInChI=1S/C15H19N3O/c1-11(2)18-15(16-10-17-18)9-14(19)12(3)13-7-5-4-6-8-13/h4-8,10-12H,9H2,1-3H3
InChIKeyMYNACHSMBPCGBP-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.77
Rot. Bonds5

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

3-phenyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one (PubChem CID 114029038) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-phenyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one.

Molecular Properties

Compound Name3-phenyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
PubChem CID114029038
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name3-phenyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
SMILESCC(C(=O)Cc1ncnn1C(C)C)c1ccccc1
InChIInChI=1S/C15H19N3O/c1-11(2)18-15(16-10-17-18)9-14(19)12(3)13-7-5-4-6-8-13/h4-8,10-12H,9H2,1-3H3
InChIKeyMYNACHSMBPCGBP-UHFFFAOYSA-N
XLogP2.77
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methoxy-1-phenyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 116751556
1,1-dimethoxy-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 79493427
2-methyl-1-phenyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-1-ol
CID 104846308
3-cyclopropyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 114981433
3-amino-4-methoxy-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one
CID 116594219
5-(3-chloro-2-phenylpropyl)-1-propan-2-yl-1,2,4-triazole
CID 66035466
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-quinoxalin-2-ylethanone
CID 107356752
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-pyrazolo[1,5-a]pyridin-3-ylethanone
CID 103124816
1-(2,3-dihydro-1H-indol-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 116597015
3-ethyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)pent-3-en-2-one
CID 103447395
1-(3-chlorophenyl)sulfanyl-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-2-one
CID 66146821
(2S)-2-amino-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propanoic acid
CID 106702633

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one?
The IUPAC name of 3-phenyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one (CID 114029038) is 3-phenyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one.
What is the SMILES notation for 3-phenyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one?
The canonical SMILES for 3-phenyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one is CC(C(=O)Cc1ncnn1C(C)C)c1ccccc1.
What is the InChIKey of 3-phenyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one?
The InChIKey is MYNACHSMBPCGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-11(2)18-15(16-10-17-18)9-14(19)12(3)13-7-5-4-6-8-13/h4-8,10-12H,9H2,1-3H3.
What are the key properties of 3-phenyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one?
3-phenyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one has a molecular weight of 257.34 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)butan-2-one is sourced from PubChem (CID 114029038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).