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

C12H7BrCl2N4 — CID 65428008

IUPAC3-(5-bromo-2-chlorophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1nc(Cl)cc2nnc(-c3cc(Br)ccc3Cl)n12
InChIInChI=1S/C12H7BrCl2N4/c1-6-16-10(15)5-11-17-18-12(19(6)11)8-4-7(13)2-3-9(8)14/h2-5H,1H3
InChIKeyPVONXTKBXFCPDU-UHFFFAOYSA-N
MW358.03 g/mol
LogP4.17
Rot. Bonds1

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

3-(5-bromo-2-chlorophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 65428008) has the molecular formula C12H7BrCl2N4 and a molecular weight of 358.03 g/mol. Its IUPAC name is 3-(5-bromo-2-chlorophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name3-(5-bromo-2-chlorophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID65428008
Molecular FormulaC12H7BrCl2N4
Molecular Weight358.03 g/mol
Exact Mass355.92
IUPAC Name3-(5-bromo-2-chlorophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1nc(Cl)cc2nnc(-c3cc(Br)ccc3Cl)n12
InChIInChI=1S/C12H7BrCl2N4/c1-6-16-10(15)5-11-17-18-12(19(6)11)8-4-7(13)2-3-9(8)14/h2-5H,1H3
InChIKeyPVONXTKBXFCPDU-UHFFFAOYSA-N
XLogP4.17
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.03
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
CID 65428437
3-(2-bromo-3-methylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
CID 114023908
7-chloro-3-(2,6-dimethyl-3-pyridinyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
CID 65428791
7-chloro-5-methyl-3-(2-methylfuran-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidine
CID 65428049
4-bromo-2-(5,7-dimethyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)aniline
CID 79817917
3-(4-tert-butylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
CID 65428394
7-chloro-3-(4,5-dimethylthiophen-2-yl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
CID 65428590
7-chloro-3-[(3,4-dichlorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
CID 65425914
6-(7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)quinoxaline
CID 65426667
7-chloro-5-methyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidine
CID 65426301
7-chloro-3-(2-fluoro-6-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
CID 65432875
3-(5-bromo-2-chlorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole
CID 115397324

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-chlorophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 3-(5-bromo-2-chlorophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine (CID 65428008) is 3-(5-bromo-2-chlorophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 3-(5-bromo-2-chlorophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 3-(5-bromo-2-chlorophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine is Cc1nc(Cl)cc2nnc(-c3cc(Br)ccc3Cl)n12.
What is the InChIKey of 3-(5-bromo-2-chlorophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is PVONXTKBXFCPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrCl2N4/c1-6-16-10(15)5-11-17-18-12(19(6)11)8-4-7(13)2-3-9(8)14/h2-5H,1H3.
What are the key properties of 3-(5-bromo-2-chlorophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
3-(5-bromo-2-chlorophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 358.03 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-chlorophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 65428008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).