4-(2-nitrophenyl)-1-(4-nitrophenyl)triazole

C14H9N5O4 — CID 101463885

IUPAC4-(2-nitrophenyl)-1-(4-nitrophenyl)triazole
SMILESO=[N+]([O-])c1ccc(-n2cc(-c3ccccc3[N+](=O)[O-])nn2)cc1
InChIInChI=1S/C14H9N5O4/c20-18(21)11-7-5-10(6-8-11)17-9-13(15-16-17)12-3-1-2-4-14(12)19(22)23/h1-9H
InChIKeySISSKJBMIQDLDW-UHFFFAOYSA-N
MW311.26 g/mol
LogP2.75
Rot. Bonds4

About 4-(2-nitrophenyl)-1-(4-nitrophenyl)triazole

4-(2-nitrophenyl)-1-(4-nitrophenyl)triazole (PubChem CID 101463885) has the molecular formula C14H9N5O4 and a molecular weight of 311.26 g/mol. Its IUPAC name is 4-(2-nitrophenyl)-1-(4-nitrophenyl)triazole.

Molecular Properties

Compound Name4-(2-nitrophenyl)-1-(4-nitrophenyl)triazole
PubChem CID101463885
Molecular FormulaC14H9N5O4
Molecular Weight311.26 g/mol
Exact Mass311.07
IUPAC Name4-(2-nitrophenyl)-1-(4-nitrophenyl)triazole
SMILESO=[N+]([O-])c1ccc(-n2cc(-c3ccccc3[N+](=O)[O-])nn2)cc1
InChIInChI=1S/C14H9N5O4/c20-18(21)11-7-5-10(6-8-11)17-9-13(15-16-17)12-3-1-2-4-14(12)19(22)23/h1-9H
InChIKeySISSKJBMIQDLDW-UHFFFAOYSA-N
XLogP2.75
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-(4-chlorophenyl)-4-(2-nitrophenyl)triazole
CID 132536796
4-nitro-1-phenyltriazole
CID 15048683
4-(2-bromophenyl)-1-(4-bromophenyl)triazole
CID 102455880
4-butyl-1-(4-nitrophenyl)triazole
CID 122455319
5-nitro-2-(4-phenyltriazol-1-yl)pyridine
CID 57341266
carbon dioxide;4-(2-fluorophenyl)-1-phenyltriazole
CID 157125996
4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1-(4-nitrophenyl)triazole
CID 138377089
2-[[1-(4-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 90643696
2-methyl-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205274
4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenyl]-1-(4-fluorophenyl)triazole
CID 135133529
5-(2-bromophenyl)-1-(4-nitrophenyl)tetrazole
CID 19935790
4,6-dinitro-2-(4-nitrophenyl)indazole
CID 630169

Frequently Asked Questions

What is the IUPAC name of 4-(2-nitrophenyl)-1-(4-nitrophenyl)triazole?
The IUPAC name of 4-(2-nitrophenyl)-1-(4-nitrophenyl)triazole (CID 101463885) is 4-(2-nitrophenyl)-1-(4-nitrophenyl)triazole.
What is the SMILES notation for 4-(2-nitrophenyl)-1-(4-nitrophenyl)triazole?
The canonical SMILES for 4-(2-nitrophenyl)-1-(4-nitrophenyl)triazole is O=[N+]([O-])c1ccc(-n2cc(-c3ccccc3[N+](=O)[O-])nn2)cc1.
What is the InChIKey of 4-(2-nitrophenyl)-1-(4-nitrophenyl)triazole?
The InChIKey is SISSKJBMIQDLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O4/c20-18(21)11-7-5-10(6-8-11)17-9-13(15-16-17)12-3-1-2-4-14(12)19(22)23/h1-9H.
What are the key properties of 4-(2-nitrophenyl)-1-(4-nitrophenyl)triazole?
4-(2-nitrophenyl)-1-(4-nitrophenyl)triazole has a molecular weight of 311.26 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitrophenyl)-1-(4-nitrophenyl)triazole is sourced from PubChem (CID 101463885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).