3-(3,5-dinitrophenyl)-5-phenyl-1H-1,2,4-triazole

C14H9N5O4 — CID 3089181

IUPAC3-(3,5-dinitrophenyl)-5-phenyl-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(-c2n[nH]c(-c3ccccc3)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H9N5O4/c20-18(21)11-6-10(7-12(8-11)19(22)23)14-15-13(16-17-14)9-4-2-1-3-5-9/h1-8H,(H,15,16,17)
InChIKeyRSVSVTFVNBBUOK-UHFFFAOYSA-N
MW311.26 g/mol
LogP2.96
Rot. Bonds4

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

3-(3,5-dinitrophenyl)-5-phenyl-1H-1,2,4-triazole (PubChem CID 3089181) has the molecular formula C14H9N5O4 and a molecular weight of 311.26 g/mol. Its IUPAC name is 3-(3,5-dinitrophenyl)-5-phenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(3,5-dinitrophenyl)-5-phenyl-1H-1,2,4-triazole
PubChem CID3089181
Molecular FormulaC14H9N5O4
Molecular Weight311.26 g/mol
Exact Mass311.07
IUPAC Name3-(3,5-dinitrophenyl)-5-phenyl-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(-c2n[nH]c(-c3ccccc3)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H9N5O4/c20-18(21)11-6-10(7-12(8-11)19(22)23)14-15-13(16-17-14)9-4-2-1-3-5-9/h1-8H,(H,15,16,17)
InChIKeyRSVSVTFVNBBUOK-UHFFFAOYSA-N
XLogP2.96
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 43826555
3-[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82569233
3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 135461909
3,5-bis(4-phenylphenyl)-1H-1,2,4-triazole
CID 150089010
2-methyl-6-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine
CID 15957212
3,5-bis(5-phenyl-1H-1,2,4-triazol-3-yl)pyridine
CID 118529419
3,5-diphenyl-1H-1,2,4-triazole;2H-triazole
CID 175519989
3-(3-nitro-5-phenylphenyl)-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole
CID 126610122
5-(5-methyl-2-nitrophenyl)-3-phenyl-1H-1,2,4-triazole
CID 101494239
4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyridine
CID 4570745
3-(3-chlorophenyl)-5-(2-nitrophenyl)-1H-1,2,4-triazole
CID 43831647
3-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-4-(trifluoromethyl)pyridine
CID 15957284

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dinitrophenyl)-5-phenyl-1H-1,2,4-triazole?
The IUPAC name of 3-(3,5-dinitrophenyl)-5-phenyl-1H-1,2,4-triazole (CID 3089181) is 3-(3,5-dinitrophenyl)-5-phenyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(3,5-dinitrophenyl)-5-phenyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(3,5-dinitrophenyl)-5-phenyl-1H-1,2,4-triazole is O=[N+]([O-])c1cc(-c2n[nH]c(-c3ccccc3)n2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3,5-dinitrophenyl)-5-phenyl-1H-1,2,4-triazole?
The InChIKey is RSVSVTFVNBBUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O4/c20-18(21)11-6-10(7-12(8-11)19(22)23)14-15-13(16-17-14)9-4-2-1-3-5-9/h1-8H,(H,15,16,17).
What are the key properties of 3-(3,5-dinitrophenyl)-5-phenyl-1H-1,2,4-triazole?
3-(3,5-dinitrophenyl)-5-phenyl-1H-1,2,4-triazole has a molecular weight of 311.26 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dinitrophenyl)-5-phenyl-1H-1,2,4-triazole is sourced from PubChem (CID 3089181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).