N-[[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]acetamide

C16H22N4O — CID 50969317

IUPACN-[[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]acetamide
SMILESCC(=O)NCc1nc(CC(C)C)nn1-c1cccc(C)c1
InChIInChI=1S/C16H22N4O/c1-11(2)8-15-18-16(10-17-13(4)21)20(19-15)14-7-5-6-12(3)9-14/h5-7,9,11H,8,10H2,1-4H3,(H,17,21)
InChIKeyPQWQTMKKMHAZMQ-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.41
Rot. Bonds5

About N-[[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]acetamide

N-[[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]acetamide (PubChem CID 50969317) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is N-[[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]acetamide
PubChem CID50969317
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC NameN-[[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]acetamide
SMILESCC(=O)NCc1nc(CC(C)C)nn1-c1cccc(C)c1
InChIInChI=1S/C16H22N4O/c1-11(2)8-15-18-16(10-17-13(4)21)20(19-15)14-7-5-6-12(3)9-14/h5-7,9,11H,8,10H2,1-4H3,(H,17,21)
InChIKeyPQWQTMKKMHAZMQ-UHFFFAOYSA-N
XLogP2.41
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US11059809, Example 1
CID 137367554
1-[3-(5-Cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)propyl]-3-(2-methylcyclohexyl)urea
CID 138674558
N-{[2-(3,5-Dimethyl-4h-1,2,4-Triazol-4-Yl)phenyl]methyl}acetamide
CID 131633051
N-(2,5-Dimethyl-phenyl)-2-(3,5-diphenyl-[1,2,4]triazol-1-yl)-acetamide
CID 995141
N-(2,5-dimethylphenyl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 2451137
Azepan-1-yl-(1,5-diphenyl-1,2,4-triazol-3-yl)methanone
CID 2542208
N-pentan-2-yl-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 4835789
N-(3,5-dimethylphenyl)-1-phenyl-1H-1,2,4-triazole-3-carboxamide
CID 15990151
N-{[1-(3,4-Dimethylphenyl)-1H-1,2,3,4-tetrazol-5-YL]methyl}-2,2-dimethylpropanamide
CID 16030168
1-[3-[5-Cyclopropyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]propyl]-3-(2-methylcyclohexyl)urea
CID 156015067
{[(1,5-diphenyl-1H-1,2,4-triazol-3-yl)carbonyl]amino}acetic acid
CID 900899
3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-(3,5-dimethylphenyl)propanamide
CID 121346161

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]acetamide?
The IUPAC name of N-[[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]acetamide (CID 50969317) is N-[[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]acetamide?
The canonical SMILES for N-[[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]acetamide is CC(=O)NCc1nc(CC(C)C)nn1-c1cccc(C)c1.
What is the InChIKey of N-[[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]acetamide?
The InChIKey is PQWQTMKKMHAZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-11(2)8-15-18-16(10-17-13(4)21)20(19-15)14-7-5-6-12(3)9-14/h5-7,9,11H,8,10H2,1-4H3,(H,17,21).
What are the key properties of N-[[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]acetamide?
N-[[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]acetamide has a molecular weight of 286.38 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]acetamide is sourced from PubChem (CID 50969317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).