1-[(2-bromo-3-nitrophenyl)methyl]-3-nitro-1,2,4-triazole

C9H6BrN5O4 — CID 114048691

IUPAC1-[(2-bromo-3-nitrophenyl)methyl]-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn(Cc2cccc([N+](=O)[O-])c2Br)n1
InChIInChI=1S/C9H6BrN5O4/c10-8-6(2-1-3-7(8)14(16)17)4-13-5-11-9(12-13)15(18)19/h1-3,5H,4H2
InChIKeyPQDPNTSSBPCIOP-UHFFFAOYSA-N
MW328.08 g/mol
LogP1.91
Rot. Bonds4

About 1-[(2-bromo-3-nitrophenyl)methyl]-3-nitro-1,2,4-triazole

1-[(2-bromo-3-nitrophenyl)methyl]-3-nitro-1,2,4-triazole (PubChem CID 114048691) has the molecular formula C9H6BrN5O4 and a molecular weight of 328.08 g/mol. Its IUPAC name is 1-[(2-bromo-3-nitrophenyl)methyl]-3-nitro-1,2,4-triazole.

Molecular Properties

Compound Name1-[(2-bromo-3-nitrophenyl)methyl]-3-nitro-1,2,4-triazole
PubChem CID114048691
Molecular FormulaC9H6BrN5O4
Molecular Weight328.08 g/mol
Exact Mass326.96
IUPAC Name1-[(2-bromo-3-nitrophenyl)methyl]-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn(Cc2cccc([N+](=O)[O-])c2Br)n1
InChIInChI=1S/C9H6BrN5O4/c10-8-6(2-1-3-7(8)14(16)17)4-13-5-11-9(12-13)15(18)19/h1-3,5H,4H2
InChIKeyPQDPNTSSBPCIOP-UHFFFAOYSA-N
XLogP1.91
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.08
LogP ≤ 51.91
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-(naphthalen-1-ylmethyl)-3-nitro-1,2,4-triazole
CID 47058524
3-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyridin-2-amine
CID 62464746
4-(bromomethyl)-1-[(2-bromo-3-nitrophenyl)methyl]triazole
CID 114048925
1-[(2-bromo-3-nitrophenyl)methyl]-4-(chloromethyl)imidazole
CID 114048895
3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
CID 12924234
5-fluoro-8-[(3-nitro-1,2,4-triazol-1-yl)methyl]quinoline
CID 47058562
1-[(4-chlorophenyl)methyl]-3-nitro-1,2,4-triazole
CID 973667
3-bromo-4-[(3-nitro-1,2,4-triazol-1-yl)methyl]benzohydrazide
CID 102774820
1-[(2-bromo-3-nitrophenyl)methyl]-3-methylpyrrolidine-2,5-dione
CID 114048693
1-[(5-bromothiophen-3-yl)methyl]-3-nitro-1,2,4-triazole
CID 47058564
1-[(2-bromo-3-nitrophenyl)methyl]-2,5-dimethylpiperidine
CID 114048666
trimethyl-[2-(3-nitro-1,2,4-triazol-1-yl)ethyl]silane
CID 175761676

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-3-nitrophenyl)methyl]-3-nitro-1,2,4-triazole?
The IUPAC name of 1-[(2-bromo-3-nitrophenyl)methyl]-3-nitro-1,2,4-triazole (CID 114048691) is 1-[(2-bromo-3-nitrophenyl)methyl]-3-nitro-1,2,4-triazole.
What is the SMILES notation for 1-[(2-bromo-3-nitrophenyl)methyl]-3-nitro-1,2,4-triazole?
The canonical SMILES for 1-[(2-bromo-3-nitrophenyl)methyl]-3-nitro-1,2,4-triazole is O=[N+]([O-])c1ncn(Cc2cccc([N+](=O)[O-])c2Br)n1.
What is the InChIKey of 1-[(2-bromo-3-nitrophenyl)methyl]-3-nitro-1,2,4-triazole?
The InChIKey is PQDPNTSSBPCIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN5O4/c10-8-6(2-1-3-7(8)14(16)17)4-13-5-11-9(12-13)15(18)19/h1-3,5H,4H2.
What are the key properties of 1-[(2-bromo-3-nitrophenyl)methyl]-3-nitro-1,2,4-triazole?
1-[(2-bromo-3-nitrophenyl)methyl]-3-nitro-1,2,4-triazole has a molecular weight of 328.08 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-3-nitrophenyl)methyl]-3-nitro-1,2,4-triazole is sourced from PubChem (CID 114048691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).