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

C11H8N6O4 — CID 115619563

IUPAC5-(3-methoxy-4-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2nc(-c3ncn[nH]3)no2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H8N6O4/c1-20-8-4-6(2-3-7(8)17(18)19)11-14-10(16-21-11)9-12-5-13-15-9/h2-5H,1H3,(H,12,13,15)
InChIKeyNTTNTRVQNFKYPG-UHFFFAOYSA-N
MW288.22 g/mol
LogP1.44
Rot. Bonds4

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

5-(3-methoxy-4-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (PubChem CID 115619563) has the molecular formula C11H8N6O4 and a molecular weight of 288.22 g/mol. Its IUPAC name is 5-(3-methoxy-4-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-methoxy-4-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
PubChem CID115619563
Molecular FormulaC11H8N6O4
Molecular Weight288.22 g/mol
Exact Mass288.06
IUPAC Name5-(3-methoxy-4-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2nc(-c3ncn[nH]3)no2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H8N6O4/c1-20-8-4-6(2-3-7(8)17(18)19)11-14-10(16-21-11)9-12-5-13-15-9/h2-5H,1H3,(H,12,13,15)
InChIKeyNTTNTRVQNFKYPG-UHFFFAOYSA-N
XLogP1.44
TPSA132.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2-methyl-6-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62945288
5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 8895254
2-[5-(3-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 104784380
5-(5-nitrofuran-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 62944634
5-(4-methoxy-3-nitrophenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 2183720
5-(3-bromo-4-fluorophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 113245529
5-(3,4-dimethoxy-5-nitrophenyl)-3-(4-iodo-3-methoxyphenyl)-1,2,4-oxadiazole
CID 142497006
5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 25256482
3-(2-methoxyphenyl)-5-[4-(2-methylphenyl)-3-nitrophenyl]-1,2,4-oxadiazole
CID 25256287
5-(4-chloro-3-nitrophenyl)-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
CID 23008260
3-(4-methoxy-3-nitrophenyl)-5-methyl-1,2,4-oxadiazole
CID 616601
5-(3-chloro-5-methylphenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 80979027

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxy-4-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(3-methoxy-4-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (CID 115619563) is 5-(3-methoxy-4-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-methoxy-4-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-methoxy-4-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is COc1cc(-c2nc(-c3ncn[nH]3)no2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(3-methoxy-4-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
The InChIKey is NTTNTRVQNFKYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6O4/c1-20-8-4-6(2-3-7(8)17(18)19)11-14-10(16-21-11)9-12-5-13-15-9/h2-5H,1H3,(H,12,13,15).
What are the key properties of 5-(3-methoxy-4-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole?
5-(3-methoxy-4-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole has a molecular weight of 288.22 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxy-4-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 115619563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).