8-bromo-5-chloro-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;bis(8-iodo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine)

C23H17Br2ClI2N16 — CID 161160760

IUPAC8-bromo-5-chloro-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;bis(8-iodo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine)
SMILESCc1ncc(Br)c2nncn12.Cc1ncc(I)c2nncn12.Cc1ncc(I)c2nncn12.Clc1ncc(Br)c2nncn12
InChIInChI=1S/C6H5BrN4.2C6H5IN4.C5H2BrClN4/c3*1-4-8-2-5(7)6-10-9-3-11(4)6;6-3-1-8-5(7)11-2-9-10-4(3)11/h3*2-3H,1H3;1-2H
InChIKeyUPWRIIGHNUMWPT-UHFFFAOYSA-N
MW966.57 g/mol
LogP4.81
Rot. Bonds

About 8-bromo-5-chloro-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;bis(8-iodo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine)

8-bromo-5-chloro-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;bis(8-iodo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine) (PubChem CID 161160760) has the molecular formula C23H17Br2ClI2N16 and a molecular weight of 966.57 g/mol. Its IUPAC name is 8-bromo-5-chloro-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;bis(8-iodo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine).

Molecular Properties

Compound Name8-bromo-5-chloro-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;bis(8-iodo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine)
PubChem CID161160760
Molecular FormulaC23H17Br2ClI2N16
Molecular Weight966.57 g/mol
Exact Mass963.80
IUPAC Name8-bromo-5-chloro-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;bis(8-iodo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine)
SMILESCc1ncc(Br)c2nncn12.Cc1ncc(I)c2nncn12.Cc1ncc(I)c2nncn12.Clc1ncc(Br)c2nncn12
InChIInChI=1S/C6H5BrN4.2C6H5IN4.C5H2BrClN4/c3*1-4-8-2-5(7)6-10-9-3-11(4)6;6-3-1-8-5(7)11-2-9-10-4(3)11/h3*2-3H,1H3;1-2H
InChIKeyUPWRIIGHNUMWPT-UHFFFAOYSA-N
XLogP4.81
TPSA172.32 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.57
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 8-bromo-5-chloro-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;bis(8-iodo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-chloro-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;bis(8-iodo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine)?
The IUPAC name of 8-bromo-5-chloro-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;bis(8-iodo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine) (CID 161160760) is 8-bromo-5-chloro-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;bis(8-iodo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine).
What is the SMILES notation for 8-bromo-5-chloro-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;bis(8-iodo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine)?
The canonical SMILES for 8-bromo-5-chloro-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;bis(8-iodo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine) is Cc1ncc(Br)c2nncn12.Cc1ncc(I)c2nncn12.Cc1ncc(I)c2nncn12.Clc1ncc(Br)c2nncn12.
What is the InChIKey of 8-bromo-5-chloro-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;bis(8-iodo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine)?
The InChIKey is UPWRIIGHNUMWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN4.2C6H5IN4.C5H2BrClN4/c3*1-4-8-2-5(7)6-10-9-3-11(4)6;6-3-1-8-5(7)11-2-9-10-4(3)11/h3*2-3H,1H3;1-2H.
What are the key properties of 8-bromo-5-chloro-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;bis(8-iodo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine)?
8-bromo-5-chloro-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;bis(8-iodo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine) has a molecular weight of 966.57 g/mol, XLogP of 4.81, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-chloro-[1,2,4]triazolo[4,3-c]pyrimidine;8-bromo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine;bis(8-iodo-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine) is sourced from PubChem (CID 161160760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).