4-(4-nitrophenyl)-2H-triazole

C8H6N4O2 — CID 605304

IUPAC4-(4-nitrophenyl)-2H-triazole
SMILESO=[N+]([O-])c1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C8H6N4O2/c13-12(14)7-3-1-6(2-4-7)8-5-9-11-10-8/h1-5H,(H,9,10,11)
InChIKeyHXIHDBOLXXRPOZ-UHFFFAOYSA-N
MW190.16 g/mol
LogP1.38
Rot. Bonds2

About 4-(4-nitrophenyl)-2H-triazole

4-(4-nitrophenyl)-2H-triazole (PubChem CID 605304) has the molecular formula C8H6N4O2 and a molecular weight of 190.16 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-2H-triazole.

Molecular Properties

Compound Name4-(4-nitrophenyl)-2H-triazole
PubChem CID605304
Molecular FormulaC8H6N4O2
Molecular Weight190.16 g/mol
Exact Mass190.05
IUPAC Name4-(4-nitrophenyl)-2H-triazole
SMILESO=[N+]([O-])c1ccc(-c2cn[nH]n2)cc1
InChIInChI=1S/C8H6N4O2/c13-12(14)7-3-1-6(2-4-7)8-5-9-11-10-8/h1-5H,(H,9,10,11)
InChIKeyHXIHDBOLXXRPOZ-UHFFFAOYSA-N
XLogP1.38
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 51.38
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-2H-triazole?
The IUPAC name of 4-(4-nitrophenyl)-2H-triazole (CID 605304) is 4-(4-nitrophenyl)-2H-triazole.
What is the SMILES notation for 4-(4-nitrophenyl)-2H-triazole?
The canonical SMILES for 4-(4-nitrophenyl)-2H-triazole is O=[N+]([O-])c1ccc(-c2cn[nH]n2)cc1.
What is the InChIKey of 4-(4-nitrophenyl)-2H-triazole?
The InChIKey is HXIHDBOLXXRPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O2/c13-12(14)7-3-1-6(2-4-7)8-5-9-11-10-8/h1-5H,(H,9,10,11).
What are the key properties of 4-(4-nitrophenyl)-2H-triazole?
4-(4-nitrophenyl)-2H-triazole has a molecular weight of 190.16 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-2H-triazole is sourced from PubChem (CID 605304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).