5-(3-nitrophenyl)-1H-1,2,4-triazole

C8H6N4O2 — CID 11789983

IUPAC5-(3-nitrophenyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C8H6N4O2/c13-12(14)7-3-1-2-6(4-7)8-9-5-10-11-8/h1-5H,(H,9,10,11)
InChIKeySTXJRVLVLGGYPJ-UHFFFAOYSA-N
MW190.16 g/mol
LogP1.38
Rot. Bonds2

About 5-(3-nitrophenyl)-1H-1,2,4-triazole

5-(3-nitrophenyl)-1H-1,2,4-triazole (PubChem CID 11789983) has the molecular formula C8H6N4O2 and a molecular weight of 190.16 g/mol. Its IUPAC name is 5-(3-nitrophenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(3-nitrophenyl)-1H-1,2,4-triazole
PubChem CID11789983
Molecular FormulaC8H6N4O2
Molecular Weight190.16 g/mol
Exact Mass190.05
IUPAC Name5-(3-nitrophenyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(-c2ncn[nH]2)c1
InChIInChI=1S/C8H6N4O2/c13-12(14)7-3-1-2-6(4-7)8-9-5-10-11-8/h1-5H,(H,9,10,11)
InChIKeySTXJRVLVLGGYPJ-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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Related Compounds

4-(3-Nitrobenzylideneamino)-4H-1,2,4-triazole
CID 6858420
5-(3-Nitrophenyl)-1H-1,2,4-triazol-3-amine
CID 3089590
2-(1H-1,2,4-triazol-5-yl)aniline
CID 3446512
3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 2825224
5-(4-Nitrophenyl)-1H-1,2,4-triazol-3-amine
CID 3858323
3-(1H-1,2,4-Triazol-5-yl)benzenamine
CID 6484188
5-amino-3-{2,4-bisnitrophenyl}-1H-1,2,4-triazole
CID 4618872
3-(4-Methyl-4H-1,2,4-triazol-3-yl)aniline
CID 599521
5-(3,5-Dinitro-phenyl)-3-phenyl-1H-[1,2,4]triazole
CID 3089181
4-nitrobenzaldehyde (4-amino-5-methyl-4H-1,2,4-triazol-3-yl)hydrazone
CID 9582306
5-(2-nitrophenyl)-1H-1,2,4-triazol-3-amine
CID 3726868
4-(4H-1,2,4-triazol-3-yl)aniline
CID 3052732

Frequently Asked Questions

What is the IUPAC name of 5-(3-nitrophenyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(3-nitrophenyl)-1H-1,2,4-triazole (CID 11789983) is 5-(3-nitrophenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(3-nitrophenyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(3-nitrophenyl)-1H-1,2,4-triazole is O=[N+]([O-])c1cccc(-c2ncn[nH]2)c1.
What is the InChIKey of 5-(3-nitrophenyl)-1H-1,2,4-triazole?
The InChIKey is STXJRVLVLGGYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O2/c13-12(14)7-3-1-2-6(4-7)8-9-5-10-11-8/h1-5H,(H,9,10,11).
What are the key properties of 5-(3-nitrophenyl)-1H-1,2,4-triazole?
5-(3-nitrophenyl)-1H-1,2,4-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 5-(3-nitrophenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 11789983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).