N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine

C22H24N6O — CID 46823094

IUPACN-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESCCc1ccc(-c2noc(CN(C)C(C)c3ccc(-n4cncn4)cc3)n2)cc1
InChIInChI=1S/C22H24N6O/c1-4-17-5-7-19(8-6-17)22-25-21(29-26-22)13-27(3)16(2)18-9-11-20(12-10-18)28-15-23-14-24-28/h5-12,14-16H,4,13H2,1-3H3
InChIKeyGRMVEQIZGKFYDX-UHFFFAOYSA-N
MW388.48 g/mol
LogP4.07
Rot. Bonds7

About N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine

N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine (PubChem CID 46823094) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
PubChem CID46823094
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC NameN-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESCCc1ccc(-c2noc(CN(C)C(C)c3ccc(-n4cncn4)cc3)n2)cc1
InChIInChI=1S/C22H24N6O/c1-4-17-5-7-19(8-6-17)22-25-21(29-26-22)13-27(3)16(2)18-9-11-20(12-10-18)28-15-23-14-24-28/h5-12,14-16H,4,13H2,1-3H3
InChIKeyGRMVEQIZGKFYDX-UHFFFAOYSA-N
XLogP4.07
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 55625873
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 9471534
(1R)-N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 94176753
N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 71912735
N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 51223980
4-[1-[methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]ethyl]benzenesulfonamide
CID 42918150
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 46615049
2-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(1,2,4-triazol-1-ylmethyl)-1,3,4-oxadiazole
CID 60602055
3-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]propanoic acid;hydrochloride
CID 119912306
(1R)-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 97333448
1-(5-bromothiophen-2-yl)-N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 8971631
(1R)-N-methyl-1-pyridin-2-yl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine
CID 95120319

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The IUPAC name of N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine (CID 46823094) is N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The canonical SMILES for N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine is CCc1ccc(-c2noc(CN(C)C(C)c3ccc(-n4cncn4)cc3)n2)cc1.
What is the InChIKey of N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The InChIKey is GRMVEQIZGKFYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O/c1-4-17-5-7-19(8-6-17)22-25-21(29-26-22)13-27(3)16(2)18-9-11-20(12-10-18)28-15-23-14-24-28/h5-12,14-16H,4,13H2,1-3H3.
What are the key properties of N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine has a molecular weight of 388.48 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 46823094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).