(2R)-1-[5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one

C17H24N4O — CID 92736623

IUPAC(2R)-1-[5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one
SMILESCCCC[C@@H](CC)C(=O)n1nc(-c2cccc(C)c2)nc1N
InChIInChI=1S/C17H24N4O/c1-4-6-9-13(5-2)16(22)21-17(18)19-15(20-21)14-10-7-8-12(3)11-14/h7-8,10-11,13H,4-6,9H2,1-3H3,(H2,18,19,20)/t13-/m1/s1
InChIKeyQGRFGDMYGJIDJK-CYBMUJFWSA-N
MW300.41 g/mol
LogP3.69
Rot. Bonds6

About (2R)-1-[5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one

(2R)-1-[5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one (PubChem CID 92736623) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is (2R)-1-[5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one.

Molecular Properties

Compound Name(2R)-1-[5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one
PubChem CID92736623
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name(2R)-1-[5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one
SMILESCCCC[C@@H](CC)C(=O)n1nc(-c2cccc(C)c2)nc1N
InChIInChI=1S/C17H24N4O/c1-4-6-9-13(5-2)16(22)21-17(18)19-15(20-21)14-10-7-8-12(3)11-14/h7-8,10-11,13H,4-6,9H2,1-3H3,(H2,18,19,20)/t13-/m1/s1
InChIKeyQGRFGDMYGJIDJK-CYBMUJFWSA-N
XLogP3.69
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(3-chlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one
CID 42730413
1-[5-amino-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2,2-diphenylethanone
CID 46269706
1-[5-amino-3-(3,4-dimethylphenyl)-1,2,4-triazol-1-yl]propan-1-one
CID 53003435
2-ethyl-1-(3-propoxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)hexan-1-one
CID 42731249
2-ethylhexanoic acid;toluene
CID 67379128
1-[5-amino-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-2-phenylbutan-1-one
CID 50751070
[4-[3-[3-[5-[4-(2-ethylhexanoyloxy)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]phenyl] 2-ethylhexanoate
CID 118529765
1-[5-amino-3-(4-chlorophenyl)-1,2,4-triazol-1-yl]pentan-1-one
CID 46269766
(2S)-1-[4-[5-benzyl-2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-ethylhexan-1-one
CID 93122429
(2R)-1-[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)piperazin-1-yl]-2-ethylhexan-1-one
CID 92770846
(5-amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methylphenyl)methanone
CID 46269681
3-[2-ethylhexanoyl(propan-2-yl)amino]-5-(3-methylphenyl)thiophene-2-carboxylic acid
CID 70870090

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one?
The IUPAC name of (2R)-1-[5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one (CID 92736623) is (2R)-1-[5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one.
What is the SMILES notation for (2R)-1-[5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one?
The canonical SMILES for (2R)-1-[5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one is CCCC[C@@H](CC)C(=O)n1nc(-c2cccc(C)c2)nc1N.
What is the InChIKey of (2R)-1-[5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one?
The InChIKey is QGRFGDMYGJIDJK-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24N4O/c1-4-6-9-13(5-2)16(22)21-17(18)19-15(20-21)14-10-7-8-12(3)11-14/h7-8,10-11,13H,4-6,9H2,1-3H3,(H2,18,19,20)/t13-/m1/s1.
What are the key properties of (2R)-1-[5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one?
(2R)-1-[5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one has a molecular weight of 300.41 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[5-amino-3-(3-methylphenyl)-1,2,4-triazol-1-yl]-2-ethylhexan-1-one is sourced from PubChem (CID 92736623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).