4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole

C10H10N4O2 — CID 86098607

IUPAC4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(CCn2cnnc2)cc1
InChIInChI=1S/C10H10N4O2/c15-14(16)10-3-1-9(2-4-10)5-6-13-7-11-12-8-13/h1-4,7-8H,5-6H2
InChIKeyMRYBKUAKSWYRBW-UHFFFAOYSA-N
MW218.22 g/mol
LogP1.43
Rot. Bonds4

About 4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole

4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole (PubChem CID 86098607) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole
PubChem CID86098607
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Name4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1ccc(CCn2cnnc2)cc1
InChIInChI=1S/C10H10N4O2/c15-14(16)10-3-1-9(2-4-10)5-6-13-7-11-12-8-13/h1-4,7-8H,5-6H2
InChIKeyMRYBKUAKSWYRBW-UHFFFAOYSA-N
XLogP1.43
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 56604323
(2R,5R,7R)-10-[2-(4-nitrophenyl)ethyl]-3,6-dioxa-9,10,11-triazatetracyclo[6.3.0.02,4.05,7]undeca-1(11),8-diene
CID 44889994
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
3-[(S)-methylsulfinyl]-4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole
CID 95623173
3,5-dibromo-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 114692531
2-(4-nitrophenyl)ethylazanium nitrate
CID 140513510
1-[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]propan-2-amine
CID 106721204
N-[[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]methyl]ethanamine
CID 106718792
1,3-bis[2-(4-nitrophenyl)ethyl]imidazolidin-2-one
CID 171776955
4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 61193887
1-[2-(4-nitrophenyl)ethyl]pyridin-2-one
CID 116618476
1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine
CID 67513412

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole?
The IUPAC name of 4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole (CID 86098607) is 4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole.
What is the SMILES notation for 4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole?
The canonical SMILES for 4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole is O=[N+]([O-])c1ccc(CCn2cnnc2)cc1.
What is the InChIKey of 4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole?
The InChIKey is MRYBKUAKSWYRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c15-14(16)10-3-1-9(2-4-10)5-6-13-7-11-12-8-13/h1-4,7-8H,5-6H2.
What are the key properties of 4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole?
4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole has a molecular weight of 218.22 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole is sourced from PubChem (CID 86098607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).