3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline

C21H22N6O — CID 99635672

IUPAC3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCc1nc(C)n(Cc2cccc(NCc3nnc(-c4ccccc4C)o3)c2)n1
InChIInChI=1S/C21H22N6O/c1-14-7-4-5-10-19(14)21-25-24-20(28-21)12-22-18-9-6-8-17(11-18)13-27-16(3)23-15(2)26-27/h4-11,22H,12-13H2,1-3H3
InChIKeyFLOQTAHVZOWTSS-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.91
Rot. Bonds6

About 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline

3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (PubChem CID 99635672) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
PubChem CID99635672
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCc1nc(C)n(Cc2cccc(NCc3nnc(-c4ccccc4C)o3)c2)n1
InChIInChI=1S/C21H22N6O/c1-14-7-4-5-10-19(14)21-25-24-20(28-21)12-22-18-9-6-8-17(11-18)13-27-16(3)23-15(2)26-27/h4-11,22H,12-13H2,1-3H3
InChIKeyFLOQTAHVZOWTSS-UHFFFAOYSA-N
XLogP3.91
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The IUPAC name of 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (CID 99635672) is 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.
What is the SMILES notation for 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The canonical SMILES for 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is Cc1nc(C)n(Cc2cccc(NCc3nnc(-c4ccccc4C)o3)c2)n1.
What is the InChIKey of 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The InChIKey is FLOQTAHVZOWTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-14-7-4-5-10-19(14)21-25-24-20(28-21)12-22-18-9-6-8-17(11-18)13-27-16(3)23-15(2)26-27/h4-11,22H,12-13H2,1-3H3.
What are the key properties of 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline has a molecular weight of 374.45 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is sourced from PubChem (CID 99635672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).