3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]butan-2-one

C12H22N4O — CID 167379866

IUPAC3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]butan-2-one
SMILESCC(C)NCCc1cn(CC(=O)C(C)C)nn1
InChIInChI=1S/C12H22N4O/c1-9(2)12(17)8-16-7-11(14-15-16)5-6-13-10(3)4/h7,9-10,13H,5-6,8H2,1-4H3
InChIKeyGTMRVOBCSKVWEJ-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.04
Rot. Bonds7

About 3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]butan-2-one

3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]butan-2-one (PubChem CID 167379866) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]butan-2-one
PubChem CID167379866
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]butan-2-one
SMILESCC(C)NCCc1cn(CC(=O)C(C)C)nn1
InChIInChI=1S/C12H22N4O/c1-9(2)12(17)8-16-7-11(14-15-16)5-6-13-10(3)4/h7,9-10,13H,5-6,8H2,1-4H3
InChIKeyGTMRVOBCSKVWEJ-UHFFFAOYSA-N
XLogP1.04
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-7-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]heptan-3-one
CID 158277877
4-methyl-1-[2-[1-(2-methylpropyl)triazol-4-yl]ethylamino]pentan-3-one
CID 169289986
N-(2-acetamidoethyl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]acetamide
CID 66193581
N'-acetyl-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]acetohydrazide
CID 66194155
2-[4-(4-aminobutyl)triazol-1-yl]-N-propan-2-ylacetamide
CID 106209238
1-(azocan-1-yl)-2-[4-[(propan-2-ylamino)methyl]triazol-1-yl]ethanone
CID 66192997
(3R)-2-hydroxy-3-[2-oxo-3-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 147324262
3-[4-(4-methyl-3-oxopentyl)triazol-1-yl]-N-propylpropanamide;molecular hydrogen
CID 178007494
3-(4-ethyltriazol-1-yl)-N-propan-2-ylpropan-1-amine
CID 146611459
2-[4-(2-hydroxyethyl)triazol-1-yl]-N-propylacetamide
CID 62399435
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 106220994
2-[4-(2-hydroxyethyl)triazol-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
CID 62401323

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]butan-2-one?
The IUPAC name of 3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]butan-2-one (CID 167379866) is 3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]butan-2-one?
The canonical SMILES for 3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]butan-2-one is CC(C)NCCc1cn(CC(=O)C(C)C)nn1.
What is the InChIKey of 3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]butan-2-one?
The InChIKey is GTMRVOBCSKVWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-9(2)12(17)8-16-7-11(14-15-16)5-6-13-10(3)4/h7,9-10,13H,5-6,8H2,1-4H3.
What are the key properties of 3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]butan-2-one?
3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]butan-2-one has a molecular weight of 238.33 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[2-(propan-2-ylamino)ethyl]triazol-1-yl]butan-2-one is sourced from PubChem (CID 167379866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).