3-(4-bromophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine

C12H8BrClN4 — CID 65428437

IUPAC3-(4-bromophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1nc(Cl)cc2nnc(-c3ccc(Br)cc3)n12
InChIInChI=1S/C12H8BrClN4/c1-7-15-10(14)6-11-16-17-12(18(7)11)8-2-4-9(13)5-3-8/h2-6H,1H3
InChIKeyHAUPBXGUWVEDNC-UHFFFAOYSA-N
MW323.58 g/mol
LogP3.52
Rot. Bonds1

About 3-(4-bromophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine

3-(4-bromophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 65428437) has the molecular formula C12H8BrClN4 and a molecular weight of 323.58 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name3-(4-bromophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID65428437
Molecular FormulaC12H8BrClN4
Molecular Weight323.58 g/mol
Exact Mass321.96
IUPAC Name3-(4-bromophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1nc(Cl)cc2nnc(-c3ccc(Br)cc3)n12
InChIInChI=1S/C12H8BrClN4/c1-7-15-10(14)6-11-16-17-12(18(7)11)8-2-4-9(13)5-3-8/h2-6H,1H3
InChIKeyHAUPBXGUWVEDNC-UHFFFAOYSA-N
XLogP3.52
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.58
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 3-(4-bromophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine (CID 65428437) is 3-(4-bromophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 3-(4-bromophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 3-(4-bromophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine is Cc1nc(Cl)cc2nnc(-c3ccc(Br)cc3)n12.
What is the InChIKey of 3-(4-bromophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is HAUPBXGUWVEDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN4/c1-7-15-10(14)6-11-16-17-12(18(7)11)8-2-4-9(13)5-3-8/h2-6H,1H3.
What are the key properties of 3-(4-bromophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
3-(4-bromophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 323.58 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 65428437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).