1-benzhydryl-5-bromo-3-nitro-1,2,4-triazole

C15H11BrN4O2 — CID 4272142

IUPAC1-benzhydryl-5-bromo-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(Br)n(C(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C15H11BrN4O2/c16-14-17-15(20(21)22)18-19(14)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H
InChIKeyKIHCVCUIZGRMPW-UHFFFAOYSA-N
MW359.18 g/mol
LogP3.59
Rot. Bonds4

About 1-benzhydryl-5-bromo-3-nitro-1,2,4-triazole

1-benzhydryl-5-bromo-3-nitro-1,2,4-triazole (PubChem CID 4272142) has the molecular formula C15H11BrN4O2 and a molecular weight of 359.18 g/mol. Its IUPAC name is 1-benzhydryl-5-bromo-3-nitro-1,2,4-triazole.

Molecular Properties

Compound Name1-benzhydryl-5-bromo-3-nitro-1,2,4-triazole
PubChem CID4272142
Molecular FormulaC15H11BrN4O2
Molecular Weight359.18 g/mol
Exact Mass358.01
IUPAC Name1-benzhydryl-5-bromo-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(Br)n(C(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C15H11BrN4O2/c16-14-17-15(20(21)22)18-19(14)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H
InChIKeyKIHCVCUIZGRMPW-UHFFFAOYSA-N
XLogP3.59
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 53.59
H-Bond Donors ≤ 50
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 1-benzhydryl-5-bromo-3-nitro-1,2,4-triazole?
The IUPAC name of 1-benzhydryl-5-bromo-3-nitro-1,2,4-triazole (CID 4272142) is 1-benzhydryl-5-bromo-3-nitro-1,2,4-triazole.
What is the SMILES notation for 1-benzhydryl-5-bromo-3-nitro-1,2,4-triazole?
The canonical SMILES for 1-benzhydryl-5-bromo-3-nitro-1,2,4-triazole is O=[N+]([O-])c1nc(Br)n(C(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 1-benzhydryl-5-bromo-3-nitro-1,2,4-triazole?
The InChIKey is KIHCVCUIZGRMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN4O2/c16-14-17-15(20(21)22)18-19(14)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H.
What are the key properties of 1-benzhydryl-5-bromo-3-nitro-1,2,4-triazole?
1-benzhydryl-5-bromo-3-nitro-1,2,4-triazole has a molecular weight of 359.18 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-5-bromo-3-nitro-1,2,4-triazole is sourced from PubChem (CID 4272142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).