2-benzhydryl-5-nitro-4H-1,2,4-triazol-3-one

C15H12N4O3 — CID 135483445

IUPAC2-benzhydryl-5-nitro-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c([N+](=O)[O-])nn1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H12N4O3/c20-15-16-14(19(21)22)17-18(15)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,16,17,20)
InChIKeyZGOCMWSHJFBGTD-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.12
Rot. Bonds4

About 2-benzhydryl-5-nitro-4H-1,2,4-triazol-3-one

2-benzhydryl-5-nitro-4H-1,2,4-triazol-3-one (PubChem CID 135483445) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 2-benzhydryl-5-nitro-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzhydryl-5-nitro-4H-1,2,4-triazol-3-one
PubChem CID135483445
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name2-benzhydryl-5-nitro-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]c([N+](=O)[O-])nn1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C15H12N4O3/c20-15-16-14(19(21)22)17-18(15)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,16,17,20)
InChIKeyZGOCMWSHJFBGTD-UHFFFAOYSA-N
XLogP2.12
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-benzhydryl-5-nitro-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-benzhydryl-5-nitro-4H-1,2,4-triazol-3-one (CID 135483445) is 2-benzhydryl-5-nitro-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzhydryl-5-nitro-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzhydryl-5-nitro-4H-1,2,4-triazol-3-one is O=c1[nH]c([N+](=O)[O-])nn1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydryl-5-nitro-4H-1,2,4-triazol-3-one?
The InChIKey is ZGOCMWSHJFBGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3/c20-15-16-14(19(21)22)17-18(15)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,16,17,20).
What are the key properties of 2-benzhydryl-5-nitro-4H-1,2,4-triazol-3-one?
2-benzhydryl-5-nitro-4H-1,2,4-triazol-3-one has a molecular weight of 296.29 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-5-nitro-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 135483445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).