4-(4-nitrophenyl)-5-(1-phenylethenyl)-2H-triazole

C16H12N4O2 — CID 24858460

IUPAC4-(4-nitrophenyl)-5-(1-phenylethenyl)-2H-triazole
SMILESC=C(c1ccccc1)c1n[nH]nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N4O2/c1-11(12-5-3-2-4-6-12)15-16(18-19-17-15)13-7-9-14(10-8-13)20(21)22/h2-10H,1H2,(H,17,18,19)
InChIKeyLJMBARPXNSFAGX-UHFFFAOYSA-N
MW292.30 g/mol
LogP3.44
Rot. Bonds4

About 4-(4-nitrophenyl)-5-(1-phenylethenyl)-2H-triazole

4-(4-nitrophenyl)-5-(1-phenylethenyl)-2H-triazole (PubChem CID 24858460) has the molecular formula C16H12N4O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-5-(1-phenylethenyl)-2H-triazole.

Molecular Properties

Compound Name4-(4-nitrophenyl)-5-(1-phenylethenyl)-2H-triazole
PubChem CID24858460
Molecular FormulaC16H12N4O2
Molecular Weight292.30 g/mol
Exact Mass292.10
IUPAC Name4-(4-nitrophenyl)-5-(1-phenylethenyl)-2H-triazole
SMILESC=C(c1ccccc1)c1n[nH]nc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N4O2/c1-11(12-5-3-2-4-6-12)15-16(18-19-17-15)13-7-9-14(10-8-13)20(21)22/h2-10H,1H2,(H,17,18,19)
InChIKeyLJMBARPXNSFAGX-UHFFFAOYSA-N
XLogP3.44
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-nitrophenyl)-1H-1,2,3-triazole
CID 21723626
3-(4-nitrophenyl)-5-phenyl-1H-pyrazole
CID 4601481
3,4-Diphenyl-1,2,5-oxadiazole 2-oxide
CID 243037
4,5-Diphenyl-1H-1,2,3-triazol-1-amine
CID 271096
Benzenamine, 4-(5-nitro-2H-1,2,3-triazol-4-yl)-
CID 5745471
5-(4-Nitrophenyl)-4-nitro-1,2,3-triazole
CID 12240982
4-(4-Nitrophenyl)-1H-1,2,3-triazole
CID 605304
3,5-bis(4-nitrophenyl)-1H-pyrazole
CID 6611272
3,4-Bis(3-nitrophenyl)-1,2,5-oxadiazole 2-oxide
CID 286537
4-(4-Nitrophenyl)-1,2,3-selenadiazole
CID 4386498
Di-(p-nitrophenyl)furoxane
CID 11267426
1-Oxo-2,4,5-triphenyl-2H-1lambda~5~,2,3-triazole
CID 12649721

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-5-(1-phenylethenyl)-2H-triazole?
The IUPAC name of 4-(4-nitrophenyl)-5-(1-phenylethenyl)-2H-triazole (CID 24858460) is 4-(4-nitrophenyl)-5-(1-phenylethenyl)-2H-triazole.
What is the SMILES notation for 4-(4-nitrophenyl)-5-(1-phenylethenyl)-2H-triazole?
The canonical SMILES for 4-(4-nitrophenyl)-5-(1-phenylethenyl)-2H-triazole is C=C(c1ccccc1)c1n[nH]nc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-nitrophenyl)-5-(1-phenylethenyl)-2H-triazole?
The InChIKey is LJMBARPXNSFAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2/c1-11(12-5-3-2-4-6-12)15-16(18-19-17-15)13-7-9-14(10-8-13)20(21)22/h2-10H,1H2,(H,17,18,19).
What are the key properties of 4-(4-nitrophenyl)-5-(1-phenylethenyl)-2H-triazole?
4-(4-nitrophenyl)-5-(1-phenylethenyl)-2H-triazole has a molecular weight of 292.30 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-5-(1-phenylethenyl)-2H-triazole is sourced from PubChem (CID 24858460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).