5-(2-methyl-6-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole

C11H8N6O3 — CID 62945288

IUPAC5-(2-methyl-6-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESCc1cccc([N+](=O)[O-])c1-c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C11H8N6O3/c1-6-3-2-4-7(17(18)19)8(6)11-14-10(16-20-11)9-12-5-13-15-9/h2-5H,1H3,(H,12,13,15)
InChIKeyNFBOAJPKBLINRK-UHFFFAOYSA-N
MW272.22 g/mol
LogP1.74
Rot. Bonds3

About 5-(2-methyl-6-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole

5-(2-methyl-6-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (PubChem CID 62945288) has the molecular formula C11H8N6O3 and a molecular weight of 272.22 g/mol. Its IUPAC name is 5-(2-methyl-6-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-methyl-6-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
PubChem CID62945288
Molecular FormulaC11H8N6O3
Molecular Weight272.22 g/mol
Exact Mass272.07
IUPAC Name5-(2-methyl-6-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESCc1cccc([N+](=O)[O-])c1-c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C11H8N6O3/c1-6-3-2-4-7(17(18)19)8(6)11-14-10(16-20-11)9-12-5-13-15-9/h2-5H,1H3,(H,12,13,15)
InChIKeyNFBOAJPKBLINRK-UHFFFAOYSA-N
XLogP1.74
TPSA123.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-(3-methoxy-4-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 115619563
3-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 61324872
5-(5-nitrofuran-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62944634
1-methoxy-2-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104636560
5-(3-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 78953697
5-(2-iodophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62945471
5-(4-ethylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62944463
5-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 63259901
N-[(1R)-2,2-dimethyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propyl]-4-methylsulfonyl-2-nitroaniline
CID 97238989
4-(difluoromethyl)-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid
CID 103198972
(1S)-2-methyl-1-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 29274008
3-(2-methyl-6-nitrophenyl)-4,5-dihydro-1,2-oxazole
CID 11074534

Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-6-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2-methyl-6-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (CID 62945288) is 5-(2-methyl-6-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-methyl-6-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-methyl-6-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is Cc1cccc([N+](=O)[O-])c1-c1nc(-c2ncn[nH]2)no1.
What is the InChIKey of 5-(2-methyl-6-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The InChIKey is NFBOAJPKBLINRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6O3/c1-6-3-2-4-7(17(18)19)8(6)11-14-10(16-20-11)9-12-5-13-15-9/h2-5H,1H3,(H,12,13,15).
What are the key properties of 5-(2-methyl-6-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
5-(2-methyl-6-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole has a molecular weight of 272.22 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-6-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 62945288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).