1-[3-(4-methyl-2-nitrophenoxy)phenyl]-1,2,4-triazole

C15H12N4O3 — CID 133389749

IUPAC1-[3-(4-methyl-2-nitrophenoxy)phenyl]-1,2,4-triazole
SMILESCc1ccc(Oc2cccc(-n3cncn3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12N4O3/c1-11-5-6-15(14(7-11)19(20)21)22-13-4-2-3-12(8-13)18-10-16-9-17-18/h2-10H,1H3
InChIKeyVWUQKXLBPUWIKL-UHFFFAOYSA-N
MW296.29 g/mol
LogP3.28
Rot. Bonds4

About 1-[3-(4-methyl-2-nitrophenoxy)phenyl]-1,2,4-triazole

1-[3-(4-methyl-2-nitrophenoxy)phenyl]-1,2,4-triazole (PubChem CID 133389749) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-[3-(4-methyl-2-nitrophenoxy)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[3-(4-methyl-2-nitrophenoxy)phenyl]-1,2,4-triazole
PubChem CID133389749
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name1-[3-(4-methyl-2-nitrophenoxy)phenyl]-1,2,4-triazole
SMILESCc1ccc(Oc2cccc(-n3cncn3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12N4O3/c1-11-5-6-15(14(7-11)19(20)21)22-13-4-2-3-12(8-13)18-10-16-9-17-18/h2-10H,1H3
InChIKeyVWUQKXLBPUWIKL-UHFFFAOYSA-N
XLogP3.28
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 53.28
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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Related Compounds

3-(4-methyl-2-nitrophenoxy)aniline
CID 54908905
1-(5-methyl-2-nitrophenyl)-1,2,4-triazole
CID 71289883
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
1-(3-methoxy-4-nitrophenyl)-1,2,4-triazole
CID 58748366
methyl 3-(4-methyl-2-nitrophenoxy)benzoate
CID 133413619
1-(4-fluorophenoxy)-4-methyl-2-nitrobenzene
CID 133413588
1-[3-((1,2-15N2)1,2,4-triazol-1-yl)phenyl]-(1,2-15N2)1,2,4-triazole
CID 71751577
1-(4-nitro-3-propoxyphenyl)-1,2,4-triazole
CID 63812476
N-methyl-5-(4-methyl-2-nitrophenoxy)pyridin-3-amine
CID 104536674
6-(4-methyl-2-nitrophenoxy)-5-nitropyrimidin-4-amine
CID 80879584
1-[4-(chloromethyl)phenoxy]-4-methyl-2-nitrobenzene
CID 61312029
3-nitro-4-[3-(triazol-1-yl)phenoxy]benzonitrile
CID 133459509

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methyl-2-nitrophenoxy)phenyl]-1,2,4-triazole?
The IUPAC name of 1-[3-(4-methyl-2-nitrophenoxy)phenyl]-1,2,4-triazole (CID 133389749) is 1-[3-(4-methyl-2-nitrophenoxy)phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[3-(4-methyl-2-nitrophenoxy)phenyl]-1,2,4-triazole?
The canonical SMILES for 1-[3-(4-methyl-2-nitrophenoxy)phenyl]-1,2,4-triazole is Cc1ccc(Oc2cccc(-n3cncn3)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-(4-methyl-2-nitrophenoxy)phenyl]-1,2,4-triazole?
The InChIKey is VWUQKXLBPUWIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3/c1-11-5-6-15(14(7-11)19(20)21)22-13-4-2-3-12(8-13)18-10-16-9-17-18/h2-10H,1H3.
What are the key properties of 1-[3-(4-methyl-2-nitrophenoxy)phenyl]-1,2,4-triazole?
1-[3-(4-methyl-2-nitrophenoxy)phenyl]-1,2,4-triazole has a molecular weight of 296.29 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methyl-2-nitrophenoxy)phenyl]-1,2,4-triazole is sourced from PubChem (CID 133389749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).