1-[4-(dimethylamino)phenyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone

C16H22N4O — CID 105110566

IUPAC1-[4-(dimethylamino)phenyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
SMILESCC(C)Cn1ncnc1CC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H22N4O/c1-12(2)10-20-16(17-11-18-20)9-15(21)13-5-7-14(8-6-13)19(3)4/h5-8,11-12H,9-10H2,1-4H3
InChIKeyHDIFRGMLYYSLPG-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.43
Rot. Bonds6

About 1-[4-(dimethylamino)phenyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone

1-[4-(dimethylamino)phenyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone (PubChem CID 105110566) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
PubChem CID105110566
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name1-[4-(dimethylamino)phenyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
SMILESCC(C)Cn1ncnc1CC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H22N4O/c1-12(2)10-20-16(17-11-18-20)9-15(21)13-5-7-14(8-6-13)19(3)4/h5-8,11-12H,9-10H2,1-4H3
InChIKeyHDIFRGMLYYSLPG-UHFFFAOYSA-N
XLogP2.43
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981977
3-(dimethylamino)-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one
CID 79052168
1-(5-chlorothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981907
1-(3-amino-5-chlorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 116597516
1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 112574058
1-(2-bromofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 106856692
2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(4-methyl-1,3-thiazol-5-yl)ethanone
CID 105110681
2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-thieno[3,2-b]thiophen-5-ylethanone
CID 114981752
4-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 114981841
1-(2-bromo-3-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981839
2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(4-propylthiadiazol-5-yl)ethanone
CID 105110575
3-amino-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one
CID 116590520

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone (CID 105110566) is 1-[4-(dimethylamino)phenyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone is CC(C)Cn1ncnc1CC(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
The InChIKey is HDIFRGMLYYSLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-12(2)10-20-16(17-11-18-20)9-15(21)13-5-7-14(8-6-13)19(3)4/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of 1-[4-(dimethylamino)phenyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
1-[4-(dimethylamino)phenyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone has a molecular weight of 286.38 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone is sourced from PubChem (CID 105110566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).