3,4-bis(4-nitrophenyl)-1H-1,2,4-triazol-5-one

C14H9N5O5 — CID 58533287

IUPAC3,4-bis(4-nitrophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9N5O5/c20-14-16-15-13(9-1-3-11(4-2-9)18(21)22)17(14)10-5-7-12(8-6-10)19(23)24/h1-8H,(H,16,20)
InChIKeySAAWYZHFYKYNMC-UHFFFAOYSA-N
MW327.26 g/mol
LogP2.04
Rot. Bonds4

About 3,4-bis(4-nitrophenyl)-1H-1,2,4-triazol-5-one

3,4-bis(4-nitrophenyl)-1H-1,2,4-triazol-5-one (PubChem CID 58533287) has the molecular formula C14H9N5O5 and a molecular weight of 327.26 g/mol. Its IUPAC name is 3,4-bis(4-nitrophenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3,4-bis(4-nitrophenyl)-1H-1,2,4-triazol-5-one
PubChem CID58533287
Molecular FormulaC14H9N5O5
Molecular Weight327.26 g/mol
Exact Mass327.06
IUPAC Name3,4-bis(4-nitrophenyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9N5O5/c20-14-16-15-13(9-1-3-11(4-2-9)18(21)22)17(14)10-5-7-12(8-6-10)19(23)24/h1-8H,(H,16,20)
InChIKeySAAWYZHFYKYNMC-UHFFFAOYSA-N
XLogP2.04
TPSA136.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-nitrophenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3,4-bis(4-nitrophenyl)-1H-1,2,4-triazol-5-one (CID 58533287) is 3,4-bis(4-nitrophenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3,4-bis(4-nitrophenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3,4-bis(4-nitrophenyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3,4-bis(4-nitrophenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is SAAWYZHFYKYNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N5O5/c20-14-16-15-13(9-1-3-11(4-2-9)18(21)22)17(14)10-5-7-12(8-6-10)19(23)24/h1-8H,(H,16,20).
What are the key properties of 3,4-bis(4-nitrophenyl)-1H-1,2,4-triazol-5-one?
3,4-bis(4-nitrophenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 327.26 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-nitrophenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 58533287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).