2-(3,4-dimethoxyphenyl)-5-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]-1,3,4-oxadiazole

C19H16N6O5 — CID 155809315

IUPAC2-(3,4-dimethoxyphenyl)-5-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(-c3nnn(-c4ccc([N+](=O)[O-])cc4)c3C)o2)cc1OC
InChIInChI=1S/C19H16N6O5/c1-11-17(20-23-24(11)13-5-7-14(8-6-13)25(26)27)19-22-21-18(30-19)12-4-9-15(28-2)16(10-12)29-3/h4-10H,1-3H3
InChIKeyGWPCUNYZNSDQRX-UHFFFAOYSA-N
MW408.37 g/mol
LogP3.22
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-5-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]-1,3,4-oxadiazole

2-(3,4-dimethoxyphenyl)-5-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]-1,3,4-oxadiazole (PubChem CID 155809315) has the molecular formula C19H16N6O5 and a molecular weight of 408.37 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]-1,3,4-oxadiazole
PubChem CID155809315
Molecular FormulaC19H16N6O5
Molecular Weight408.37 g/mol
Exact Mass408.12
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(-c3nnn(-c4ccc([N+](=O)[O-])cc4)c3C)o2)cc1OC
InChIInChI=1S/C19H16N6O5/c1-11-17(20-23-24(11)13-5-7-14(8-6-13)25(26)27)19-22-21-18(30-19)12-4-9-15(28-2)16(10-12)29-3/h4-10H,1-3H3
InChIKeyGWPCUNYZNSDQRX-UHFFFAOYSA-N
XLogP3.22
TPSA131.23 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]-1,3,4-oxadiazole (CID 155809315) is 2-(3,4-dimethoxyphenyl)-5-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]-1,3,4-oxadiazole is COc1ccc(-c2nnc(-c3nnn(-c4ccc([N+](=O)[O-])cc4)c3C)o2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]-1,3,4-oxadiazole?
The InChIKey is GWPCUNYZNSDQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O5/c1-11-17(20-23-24(11)13-5-7-14(8-6-13)25(26)27)19-22-21-18(30-19)12-4-9-15(28-2)16(10-12)29-3/h4-10H,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]-1,3,4-oxadiazole?
2-(3,4-dimethoxyphenyl)-5-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]-1,3,4-oxadiazole has a molecular weight of 408.37 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-[5-methyl-1-(4-nitrophenyl)triazol-4-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 155809315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).