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

C13H23N3O — CID 114981841

IUPAC4-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
SMILESCCC(C)CC(=O)Cc1ncnn1CC(C)C
InChIInChI=1S/C13H23N3O/c1-5-11(4)6-12(17)7-13-14-9-15-16(13)8-10(2)3/h9-11H,5-8H2,1-4H3
InChIKeyMASKNBTWRQQHAH-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.48
Rot. Bonds7

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

4-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one (PubChem CID 114981841) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 4-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one.

Molecular Properties

Compound Name4-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
PubChem CID114981841
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name4-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
SMILESCCC(C)CC(=O)Cc1ncnn1CC(C)C
InChIInChI=1S/C13H23N3O/c1-5-11(4)6-12(17)7-13-14-9-15-16(13)8-10(2)3/h9-11H,5-8H2,1-4H3
InChIKeyMASKNBTWRQQHAH-UHFFFAOYSA-N
XLogP2.48
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-amino-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one
CID 116572141
1,1-difluoro-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 112574058
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-5-phenylpentan-2-one
CID 105110644
3-amino-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one
CID 116590520
1-(cyclopropylmethylamino)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 116557797
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-(prop-2-enylamino)propan-2-one
CID 116589922
1-(4-methylphenyl)sulfanyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-one
CID 66064586
1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-4-pyridin-2-ylbutan-2-one
CID 105110656
3-(dimethylamino)-3-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-2-one
CID 79052168
1-(2-chlorofuran-3-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 106691105
1-(3-ethylthiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 114981759
2-methyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-ol
CID 66059154

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one?
The IUPAC name of 4-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one (CID 114981841) is 4-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one.
What is the SMILES notation for 4-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one?
The canonical SMILES for 4-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one is CCC(C)CC(=O)Cc1ncnn1CC(C)C.
What is the InChIKey of 4-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one?
The InChIKey is MASKNBTWRQQHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-5-11(4)6-12(17)7-13-14-9-15-16(13)8-10(2)3/h9-11H,5-8H2,1-4H3.
What are the key properties of 4-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one?
4-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one has a molecular weight of 237.35 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]hexan-2-one is sourced from PubChem (CID 114981841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).