5-bromo-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-4-methoxypyrimidine

C7H4Br2N6O3 — CID 106999148

IUPAC5-bromo-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-4-methoxypyrimidine
SMILESCOc1nc(-n2nc([N+](=O)[O-])nc2Br)ncc1Br
InChIInChI=1S/C7H4Br2N6O3/c1-18-4-3(8)2-10-6(11-4)14-5(9)12-7(13-14)15(16)17/h2H,1H3
InChIKeyOJSXOGHRBVYCTP-UHFFFAOYSA-N
MW379.96 g/mol
LogP1.50
Rot. Bonds3

About 5-bromo-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-4-methoxypyrimidine

5-bromo-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-4-methoxypyrimidine (PubChem CID 106999148) has the molecular formula C7H4Br2N6O3 and a molecular weight of 379.96 g/mol. Its IUPAC name is 5-bromo-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-4-methoxypyrimidine.

Molecular Properties

Compound Name5-bromo-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-4-methoxypyrimidine
PubChem CID106999148
Molecular FormulaC7H4Br2N6O3
Molecular Weight379.96 g/mol
Exact Mass377.87
IUPAC Name5-bromo-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-4-methoxypyrimidine
SMILESCOc1nc(-n2nc([N+](=O)[O-])nc2Br)ncc1Br
InChIInChI=1S/C7H4Br2N6O3/c1-18-4-3(8)2-10-6(11-4)14-5(9)12-7(13-14)15(16)17/h2H,1H3
InChIKeyOJSXOGHRBVYCTP-UHFFFAOYSA-N
XLogP1.50
TPSA108.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.96
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

5-bromo-2-(3,5-diethyl-4-nitropyrazol-1-yl)-4-methoxypyrimidine
CID 106999146
5-bromo-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)pyridine
CID 103099159
5-bromo-4-methoxy-2-[4-(2-nitrophenyl)piperazin-1-yl]pyrimidine
CID 133344618
5-bromo-4-methoxy-2-pyrrolidin-1-ylpyrimidine
CID 103726579
4-(5-bromo-4-methoxypyrimidin-2-yl)-1,4-thiazinane 1,1-dioxide
CID 103745953
2-bromo-4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)benzoic acid
CID 107282403
2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindole
CID 113253600
(2R,6S)-4-(5-bromo-4-methoxypyrimidin-2-yl)-2,6-dimethylmorpholine
CID 69088090
3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)pyridine-4-carboxylic acid
CID 103098335
5-bromo-2-(4,5-dichloro-2-nitrophenoxy)-4-methoxypyrimidine
CID 107501354
methyl 6-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]pyridine-3-carboxylate
CID 103098311
4-(5-bromo-4-methoxypyrimidin-2-yl)piperazin-2-one
CID 103726622

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-4-methoxypyrimidine?
The IUPAC name of 5-bromo-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-4-methoxypyrimidine (CID 106999148) is 5-bromo-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-4-methoxypyrimidine.
What is the SMILES notation for 5-bromo-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-4-methoxypyrimidine?
The canonical SMILES for 5-bromo-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-4-methoxypyrimidine is COc1nc(-n2nc([N+](=O)[O-])nc2Br)ncc1Br.
What is the InChIKey of 5-bromo-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-4-methoxypyrimidine?
The InChIKey is OJSXOGHRBVYCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Br2N6O3/c1-18-4-3(8)2-10-6(11-4)14-5(9)12-7(13-14)15(16)17/h2H,1H3.
What are the key properties of 5-bromo-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-4-methoxypyrimidine?
5-bromo-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-4-methoxypyrimidine has a molecular weight of 379.96 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-4-methoxypyrimidine is sourced from PubChem (CID 106999148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).