5-[2-[3-(4-nitrophenyl)triazol-4-yl]ethyl]-3-phenyl-1,2-oxazole

C19H15N5O3 — CID 71654486

IUPAC5-[2-[3-(4-nitrophenyl)triazol-4-yl]ethyl]-3-phenyl-1,2-oxazole
SMILESO=[N+]([O-])c1ccc(-n2nncc2CCc2cc(-c3ccccc3)no2)cc1
InChIInChI=1S/C19H15N5O3/c25-24(26)16-8-6-15(7-9-16)23-17(13-20-22-23)10-11-18-12-19(21-27-18)14-4-2-1-3-5-14/h1-9,12-13H,10-11H2
InChIKeyOLUCYVCNSULPSK-UHFFFAOYSA-N
MW361.36 g/mol
LogP3.62
Rot. Bonds6

About 5-[2-[3-(4-nitrophenyl)triazol-4-yl]ethyl]-3-phenyl-1,2-oxazole

5-[2-[3-(4-nitrophenyl)triazol-4-yl]ethyl]-3-phenyl-1,2-oxazole (PubChem CID 71654486) has the molecular formula C19H15N5O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is 5-[2-[3-(4-nitrophenyl)triazol-4-yl]ethyl]-3-phenyl-1,2-oxazole.

Molecular Properties

Compound Name5-[2-[3-(4-nitrophenyl)triazol-4-yl]ethyl]-3-phenyl-1,2-oxazole
PubChem CID71654486
Molecular FormulaC19H15N5O3
Molecular Weight361.36 g/mol
Exact Mass361.12
IUPAC Name5-[2-[3-(4-nitrophenyl)triazol-4-yl]ethyl]-3-phenyl-1,2-oxazole
SMILESO=[N+]([O-])c1ccc(-n2nncc2CCc2cc(-c3ccccc3)no2)cc1
InChIInChI=1S/C19H15N5O3/c25-24(26)16-8-6-15(7-9-16)23-17(13-20-22-23)10-11-18-12-19(21-27-18)14-4-2-1-3-5-14/h1-9,12-13H,10-11H2
InChIKeyOLUCYVCNSULPSK-UHFFFAOYSA-N
XLogP3.62
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-but-3-ynyl-1-(4-nitrophenyl)triazole
CID 134867120
2-[3-(3-nitrophenyl)triazol-4-yl]ethanamine
CID 82200113
1-[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]-N-[(3-phenyltriazol-4-yl)methoxy]methanimine
CID 172654174
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
3-(4-nitrophenyl)-5-phenyl-1,3,4-thiadiazol-2-imine
CID 12706518
5-chloro-3-(4-nitrophenyl)-1,2-oxazole
CID 15258968
4-(3-phenyl-1,2-oxazol-5-yl)butanoic acid
CID 102036434
5-(butoxymethyl)-3-(4-nitrophenyl)-1,2-oxazole
CID 141299121
4-nitro-2-(5-phenyltriazol-1-yl)phenol
CID 10356396
1-[3-[[3-(4-nitrophenyl)-1,2-oxazol-5-yl]methylamino]propyl]-4-phenylpiperidine-4-carbonitrile
CID 142679898
3-(4-nitrophenyl)-1-phenyl-5-thiophen-2-ylpyrazole
CID 102358360
5-(3-fluorophenyl)-3-(4-nitrophenyl)-1,2-oxazole
CID 142469500

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(4-nitrophenyl)triazol-4-yl]ethyl]-3-phenyl-1,2-oxazole?
The IUPAC name of 5-[2-[3-(4-nitrophenyl)triazol-4-yl]ethyl]-3-phenyl-1,2-oxazole (CID 71654486) is 5-[2-[3-(4-nitrophenyl)triazol-4-yl]ethyl]-3-phenyl-1,2-oxazole.
What is the SMILES notation for 5-[2-[3-(4-nitrophenyl)triazol-4-yl]ethyl]-3-phenyl-1,2-oxazole?
The canonical SMILES for 5-[2-[3-(4-nitrophenyl)triazol-4-yl]ethyl]-3-phenyl-1,2-oxazole is O=[N+]([O-])c1ccc(-n2nncc2CCc2cc(-c3ccccc3)no2)cc1.
What is the InChIKey of 5-[2-[3-(4-nitrophenyl)triazol-4-yl]ethyl]-3-phenyl-1,2-oxazole?
The InChIKey is OLUCYVCNSULPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O3/c25-24(26)16-8-6-15(7-9-16)23-17(13-20-22-23)10-11-18-12-19(21-27-18)14-4-2-1-3-5-14/h1-9,12-13H,10-11H2.
What are the key properties of 5-[2-[3-(4-nitrophenyl)triazol-4-yl]ethyl]-3-phenyl-1,2-oxazole?
5-[2-[3-(4-nitrophenyl)triazol-4-yl]ethyl]-3-phenyl-1,2-oxazole has a molecular weight of 361.36 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(4-nitrophenyl)triazol-4-yl]ethyl]-3-phenyl-1,2-oxazole is sourced from PubChem (CID 71654486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).