5-[(4-bromophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole

C15H11BrN4O3 — CID 43826594

IUPAC5-[(4-bromophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(-c2n[nH]c(COc3ccc(Br)cc3)n2)c1
InChIInChI=1S/C15H11BrN4O3/c16-11-4-6-13(7-5-11)23-9-14-17-15(19-18-14)10-2-1-3-12(8-10)20(21)22/h1-8H,9H2,(H,17,18,19)
InChIKeyUGDFTQGFSPPBQP-UHFFFAOYSA-N
MW375.18 g/mol
LogP3.72
Rot. Bonds5

About 5-[(4-bromophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole

5-[(4-bromophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole (PubChem CID 43826594) has the molecular formula C15H11BrN4O3 and a molecular weight of 375.18 g/mol. Its IUPAC name is 5-[(4-bromophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-bromophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole
PubChem CID43826594
Molecular FormulaC15H11BrN4O3
Molecular Weight375.18 g/mol
Exact Mass374.00
IUPAC Name5-[(4-bromophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cccc(-c2n[nH]c(COc3ccc(Br)cc3)n2)c1
InChIInChI=1S/C15H11BrN4O3/c16-11-4-6-13(7-5-11)23-9-14-17-15(19-18-14)10-2-1-3-12(8-10)20(21)22/h1-8H,9H2,(H,17,18,19)
InChIKeyUGDFTQGFSPPBQP-UHFFFAOYSA-N
XLogP3.72
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.18
LogP ≤ 53.72
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 5-[(4-bromophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-bromophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole (CID 43826594) is 5-[(4-bromophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-bromophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-bromophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole is O=[N+]([O-])c1cccc(-c2n[nH]c(COc3ccc(Br)cc3)n2)c1.
What is the InChIKey of 5-[(4-bromophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole?
The InChIKey is UGDFTQGFSPPBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN4O3/c16-11-4-6-13(7-5-11)23-9-14-17-15(19-18-14)10-2-1-3-12(8-10)20(21)22/h1-8H,9H2,(H,17,18,19).
What are the key properties of 5-[(4-bromophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole?
5-[(4-bromophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole has a molecular weight of 375.18 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 43826594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).