N-[1-[3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide

C18H16N6O2 — CID 53172588

IUPACN-[1-[3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
SMILESCC(NC(=O)c1ccccc1)c1nc(-c2ccc3nnn(C)c3c2)no1
InChIInChI=1S/C18H16N6O2/c1-11(19-17(25)12-6-4-3-5-7-12)18-20-16(22-26-18)13-8-9-14-15(10-13)24(2)23-21-14/h3-11H,1-2H3,(H,19,25)
InChIKeyZTTMRIACCBTTAA-UHFFFAOYSA-N
MW348.37 g/mol
LogP2.51
Rot. Bonds4

About N-[1-[3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide

N-[1-[3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide (PubChem CID 53172588) has the molecular formula C18H16N6O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is N-[1-[3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[1-[3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
PubChem CID53172588
Molecular FormulaC18H16N6O2
Molecular Weight348.37 g/mol
Exact Mass348.13
IUPAC NameN-[1-[3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
SMILESCC(NC(=O)c1ccccc1)c1nc(-c2ccc3nnn(C)c3c2)no1
InChIInChI=1S/C18H16N6O2/c1-11(19-17(25)12-6-4-3-5-7-12)18-20-16(22-26-18)13-8-9-14-15(10-13)24(2)23-21-14/h3-11H,1-2H3,(H,19,25)
InChIKeyZTTMRIACCBTTAA-UHFFFAOYSA-N
XLogP2.51
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-1-[3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 95102290
N-[1-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 53172631
3-(3-methylbenzotriazol-5-yl)-5-(1-phenylethyl)-1,2,4-oxadiazole
CID 53172577
N-[1-[3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 22586339
N-[1-[3-(1-cyclopentylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 22586328
N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 17101424
N-[1-[3-(3-methyl-2-oxo-1-propylquinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 53041991
N-[(1S)-1-[3-(2-cyclopropyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 166519137
3-methyl-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 17101235
N-[1-[3-[3-(2-ethylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 53043089
N-[1-[3-[4-(ethylsulfonylamino)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 20972370
N-[(1S)-1-[3-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 95092162

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The IUPAC name of N-[1-[3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide (CID 53172588) is N-[1-[3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide.
What is the SMILES notation for N-[1-[3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The canonical SMILES for N-[1-[3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide is CC(NC(=O)c1ccccc1)c1nc(-c2ccc3nnn(C)c3c2)no1.
What is the InChIKey of N-[1-[3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
The InChIKey is ZTTMRIACCBTTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2/c1-11(19-17(25)12-6-4-3-5-7-12)18-20-16(22-26-18)13-8-9-14-15(10-13)24(2)23-21-14/h3-11H,1-2H3,(H,19,25).
What are the key properties of N-[1-[3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide?
N-[1-[3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide has a molecular weight of 348.37 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3-methylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide is sourced from PubChem (CID 53172588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).