5-(4-nitrophenoxy)-1,3-diphenyl-1,2,4-triazole

C20H14N4O3 — CID 127256525

IUPAC5-(4-nitrophenoxy)-1,3-diphenyl-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(Oc2nc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIInChI=1S/C20H14N4O3/c25-24(26)17-11-13-18(14-12-17)27-20-21-19(15-7-3-1-4-8-15)22-23(20)16-9-5-2-6-10-16/h1-14H
InChIKeyLFWXHAJIXGDKOO-UHFFFAOYSA-N
MW358.36 g/mol
LogP4.63
Rot. Bonds5

About 5-(4-nitrophenoxy)-1,3-diphenyl-1,2,4-triazole

5-(4-nitrophenoxy)-1,3-diphenyl-1,2,4-triazole (PubChem CID 127256525) has the molecular formula C20H14N4O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 5-(4-nitrophenoxy)-1,3-diphenyl-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-nitrophenoxy)-1,3-diphenyl-1,2,4-triazole
PubChem CID127256525
Molecular FormulaC20H14N4O3
Molecular Weight358.36 g/mol
Exact Mass358.11
IUPAC Name5-(4-nitrophenoxy)-1,3-diphenyl-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(Oc2nc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIInChI=1S/C20H14N4O3/c25-24(26)17-11-13-18(14-12-17)27-20-21-19(15-7-3-1-4-8-15)22-23(20)16-9-5-2-6-10-16/h1-14H
InChIKeyLFWXHAJIXGDKOO-UHFFFAOYSA-N
XLogP4.63
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 54.63
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

4-(4-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 167971445
2-chloro-5-(4-nitrophenoxy)-4,6-diphenylpyrimidine
CID 2053817
4-[4-(4-nitrophenoxy)phenyl]-2-(4-nitrophenyl)phthalazin-1-one
CID 71358092
3-[(4-nitrophenoxy)methyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole
CID 52810459
2-(4-nitrophenoxy)cyclohepta-2,4,6-trien-1-one
CID 71333814
1-(4-nitrophenyl)-3,4,5-triphenylpyrazole
CID 59515058
1-[3-(4-nitrophenoxy)phenyl]imidazole-4-carboxylic acid
CID 19801913
4-methoxy-2-(4-nitrophenoxy)-1-phenylbenzene
CID 155192060
1-[2-[5-(4-methoxyphenyl)-2-phenyl-1,2,4-triazol-3-yl]phenyl]ethanone
CID 4562650
5-(3-nitrophenoxy)-1-phenyltetrazole
CID 2833287
5-(4-nitrophenyl)-10,12-diphenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 25136488
sodium 2-(4-iodophenyl)-3-(4-nitrophenyl)-5-phenyltetrazol-3-ium
CID 23698811

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenoxy)-1,3-diphenyl-1,2,4-triazole?
The IUPAC name of 5-(4-nitrophenoxy)-1,3-diphenyl-1,2,4-triazole (CID 127256525) is 5-(4-nitrophenoxy)-1,3-diphenyl-1,2,4-triazole.
What is the SMILES notation for 5-(4-nitrophenoxy)-1,3-diphenyl-1,2,4-triazole?
The canonical SMILES for 5-(4-nitrophenoxy)-1,3-diphenyl-1,2,4-triazole is O=[N+]([O-])c1ccc(Oc2nc(-c3ccccc3)nn2-c2ccccc2)cc1.
What is the InChIKey of 5-(4-nitrophenoxy)-1,3-diphenyl-1,2,4-triazole?
The InChIKey is LFWXHAJIXGDKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3/c25-24(26)17-11-13-18(14-12-17)27-20-21-19(15-7-3-1-4-8-15)22-23(20)16-9-5-2-6-10-16/h1-14H.
What are the key properties of 5-(4-nitrophenoxy)-1,3-diphenyl-1,2,4-triazole?
5-(4-nitrophenoxy)-1,3-diphenyl-1,2,4-triazole has a molecular weight of 358.36 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenoxy)-1,3-diphenyl-1,2,4-triazole is sourced from PubChem (CID 127256525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).