3-amino-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one

C12H22N4O — CID 116590520

IUPAC3-amino-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one
SMILESCCC(C)(N)C(=O)Cc1ncnn1CC(C)C
InChIInChI=1S/C12H22N4O/c1-5-12(4,13)10(17)6-11-14-8-15-16(11)7-9(2)3/h8-9H,5-7,13H2,1-4H3
InChIKeyYSMGLMRGARXIBT-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.17
Rot. Bonds6

About 3-amino-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one

3-amino-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one (PubChem CID 116590520) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-amino-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one.

Molecular Properties

Compound Name3-amino-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one
PubChem CID116590520
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name3-amino-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one
SMILESCCC(C)(N)C(=O)Cc1ncnn1CC(C)C
InChIInChI=1S/C12H22N4O/c1-5-12(4,13)10(17)6-11-14-8-15-16(11)7-9(2)3/h8-9H,5-7,13H2,1-4H3
InChIKeyYSMGLMRGARXIBT-UHFFFAOYSA-N
XLogP1.17
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(dimethylamino)-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one
CID 79052168
3-amino-3-methyl-1-(2-propyl-1,2,4-triazol-3-yl)hexan-2-one
CID 116557013
4-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 114981841
1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 112574058
6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 116572141
(2S)-2-amino-3-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]butanoic acid
CID 106443914
1-(3-ethylthiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981759
5-(2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole
CID 58157944
1-amino-2-methyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-ol
CID 66038636
1-(5-chlorothiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981907
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-(4-propylthiadiazol-5-yl)ethanone
CID 105110575

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one?
The IUPAC name of 3-amino-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one (CID 116590520) is 3-amino-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one.
What is the SMILES notation for 3-amino-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one?
The canonical SMILES for 3-amino-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one is CCC(C)(N)C(=O)Cc1ncnn1CC(C)C.
What is the InChIKey of 3-amino-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one?
The InChIKey is YSMGLMRGARXIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-5-12(4,13)10(17)6-11-14-8-15-16(11)7-9(2)3/h8-9H,5-7,13H2,1-4H3.
What are the key properties of 3-amino-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one?
3-amino-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one has a molecular weight of 238.33 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one is sourced from PubChem (CID 116590520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).