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

C20H19N7O3 — CID 55625873

IUPACN-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)Cc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C20H19N7O3/c1-14(15-6-8-17(9-7-15)26-13-21-12-22-26)25(2)11-19-23-20(24-30-19)16-4-3-5-18(10-16)27(28)29/h3-10,12-14H,11H2,1-2H3
InChIKeyRKIOVQRUEOGQQT-UHFFFAOYSA-N
MW405.42 g/mol
LogP3.42
Rot. Bonds7

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

N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine (PubChem CID 55625873) has the molecular formula C20H19N7O3 and a molecular weight of 405.42 g/mol. Its IUPAC name is N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound NameN-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
PubChem CID55625873
Molecular FormulaC20H19N7O3
Molecular Weight405.42 g/mol
Exact Mass405.15
IUPAC NameN-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)Cc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C20H19N7O3/c1-14(15-6-8-17(9-7-15)26-13-21-12-22-26)25(2)11-19-23-20(24-30-19)16-4-3-5-18(10-16)27(28)29/h3-10,12-14H,11H2,1-2H3
InChIKeyRKIOVQRUEOGQQT-UHFFFAOYSA-N
XLogP3.42
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid
CID 119913601
1-(2,5-difluorophenyl)-N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 55828507
N-ethyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 47046033
N-methyl-1-(2-methyl-1,3-thiazol-5-yl)-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 47049268
4-[1-[methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]ethyl]benzenesulfonamide
CID 42918150
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-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 9284992
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(1R)-1-pyridin-2-ylethyl]cyclopropanamine
CID 97089173
2-[4-[[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]phenyl]benzonitrile
CID 42937152
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 99995003
N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide
CID 8874504

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The IUPAC name of 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) is N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The canonical SMILES for N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine is CC(c1ccc(-n2cncn2)cc1)N(C)Cc1nc(-c2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
The InChIKey is RKIOVQRUEOGQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O3/c1-14(15-6-8-17(9-7-15)26-13-21-12-22-26)25(2)11-19-23-20(24-30-19)16-4-3-5-18(10-16)27(28)29/h3-10,12-14H,11H2,1-2H3.
What are the key properties of N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine?
N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine has a molecular weight of 405.42 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 55625873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).