3-bromo-1-[(3-methyl-2-nitrosoimidazol-4-yl)methyl]-1,2,4-triazole

C7H7BrN6O — CID 175633406

IUPAC3-bromo-1-[(3-methyl-2-nitrosoimidazol-4-yl)methyl]-1,2,4-triazole
SMILESCn1c(Cn2cnc(Br)n2)cnc1N=O
InChIInChI=1S/C7H7BrN6O/c1-13-5(2-9-7(13)12-15)3-14-4-10-6(8)11-14/h2,4H,3H2,1H3
InChIKeyZJSJWOXZGDZLSN-UHFFFAOYSA-N
MW271.08 g/mol
LogP1.22
Rot. Bonds3

About 3-bromo-1-[(3-methyl-2-nitrosoimidazol-4-yl)methyl]-1,2,4-triazole

3-bromo-1-[(3-methyl-2-nitrosoimidazol-4-yl)methyl]-1,2,4-triazole (PubChem CID 175633406) has the molecular formula C7H7BrN6O and a molecular weight of 271.08 g/mol. Its IUPAC name is 3-bromo-1-[(3-methyl-2-nitrosoimidazol-4-yl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-bromo-1-[(3-methyl-2-nitrosoimidazol-4-yl)methyl]-1,2,4-triazole
PubChem CID175633406
Molecular FormulaC7H7BrN6O
Molecular Weight271.08 g/mol
Exact Mass269.99
IUPAC Name3-bromo-1-[(3-methyl-2-nitrosoimidazol-4-yl)methyl]-1,2,4-triazole
SMILESCn1c(Cn2cnc(Br)n2)cnc1N=O
InChIInChI=1S/C7H7BrN6O/c1-13-5(2-9-7(13)12-15)3-14-4-10-6(8)11-14/h2,4H,3H2,1H3
InChIKeyZJSJWOXZGDZLSN-UHFFFAOYSA-N
XLogP1.22
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.08
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(3-methyl-2-nitrosoimidazol-4-yl)methyl]-1,2,4-triazole?
The IUPAC name of 3-bromo-1-[(3-methyl-2-nitrosoimidazol-4-yl)methyl]-1,2,4-triazole (CID 175633406) is 3-bromo-1-[(3-methyl-2-nitrosoimidazol-4-yl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3-bromo-1-[(3-methyl-2-nitrosoimidazol-4-yl)methyl]-1,2,4-triazole?
The canonical SMILES for 3-bromo-1-[(3-methyl-2-nitrosoimidazol-4-yl)methyl]-1,2,4-triazole is Cn1c(Cn2cnc(Br)n2)cnc1N=O.
What is the InChIKey of 3-bromo-1-[(3-methyl-2-nitrosoimidazol-4-yl)methyl]-1,2,4-triazole?
The InChIKey is ZJSJWOXZGDZLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN6O/c1-13-5(2-9-7(13)12-15)3-14-4-10-6(8)11-14/h2,4H,3H2,1H3.
What are the key properties of 3-bromo-1-[(3-methyl-2-nitrosoimidazol-4-yl)methyl]-1,2,4-triazole?
3-bromo-1-[(3-methyl-2-nitrosoimidazol-4-yl)methyl]-1,2,4-triazole has a molecular weight of 271.08 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(3-methyl-2-nitrosoimidazol-4-yl)methyl]-1,2,4-triazole is sourced from PubChem (CID 175633406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).