3-[3-methoxy-1-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole

C13H16N4O3 — CID 166080268

IUPAC3-[3-methoxy-1-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole
SMILESCOCCC(c1cccc([N+](=O)[O-])c1)c1nncn1C
InChIInChI=1S/C13H16N4O3/c1-16-9-14-15-13(16)12(6-7-20-2)10-4-3-5-11(8-10)17(18)19/h3-5,8-9,12H,6-7H2,1-2H3
InChIKeyMKGDIHZBTRITML-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.89
Rot. Bonds6

About 3-[3-methoxy-1-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole

3-[3-methoxy-1-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole (PubChem CID 166080268) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-[3-methoxy-1-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-methoxy-1-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole
PubChem CID166080268
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name3-[3-methoxy-1-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole
SMILESCOCCC(c1cccc([N+](=O)[O-])c1)c1nncn1C
InChIInChI=1S/C13H16N4O3/c1-16-9-14-15-13(16)12(6-7-20-2)10-4-3-5-11(8-10)17(18)19/h3-5,8-9,12H,6-7H2,1-2H3
InChIKeyMKGDIHZBTRITML-UHFFFAOYSA-N
XLogP1.89
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[3-methoxy-1-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[3-methoxy-1-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole (CID 166080268) is 3-[3-methoxy-1-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[3-methoxy-1-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[3-methoxy-1-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole is COCCC(c1cccc([N+](=O)[O-])c1)c1nncn1C.
What is the InChIKey of 3-[3-methoxy-1-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole?
The InChIKey is MKGDIHZBTRITML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-16-9-14-15-13(16)12(6-7-20-2)10-4-3-5-11(8-10)17(18)19/h3-5,8-9,12H,6-7H2,1-2H3.
What are the key properties of 3-[3-methoxy-1-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole?
3-[3-methoxy-1-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole has a molecular weight of 276.30 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-1-(3-nitrophenyl)propyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 166080268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).