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

C13H10BrClN4 — CID 114023908

IUPAC3-(2-bromo-3-methylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1cccc(-c2nnc3cc(Cl)nc(C)n23)c1Br
InChIInChI=1S/C13H10BrClN4/c1-7-4-3-5-9(12(7)14)13-18-17-11-6-10(15)16-8(2)19(11)13/h3-6H,1-2H3
InChIKeyVLVBBTGVKMBFBF-UHFFFAOYSA-N
MW337.61 g/mol
LogP3.82
Rot. Bonds1

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

3-(2-bromo-3-methylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 114023908) has the molecular formula C13H10BrClN4 and a molecular weight of 337.61 g/mol. Its IUPAC name is 3-(2-bromo-3-methylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name3-(2-bromo-3-methylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID114023908
Molecular FormulaC13H10BrClN4
Molecular Weight337.61 g/mol
Exact Mass335.98
IUPAC Name3-(2-bromo-3-methylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCc1cccc(-c2nnc3cc(Cl)nc(C)n23)c1Br
InChIInChI=1S/C13H10BrClN4/c1-7-4-3-5-9(12(7)14)13-18-17-11-6-10(15)16-8(2)19(11)13/h3-6H,1-2H3
InChIKeyVLVBBTGVKMBFBF-UHFFFAOYSA-N
XLogP3.82
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.61
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-bromo-2-chlorophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
CID 65428008
3-(4-bromophenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
CID 65428437
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
7-chloro-5-methyl-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidine
CID 65428011
7-chloro-3-(2-fluoro-6-methoxyphenyl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
CID 65432875
7-chloro-5-methyl-3-thiophen-2-yl-[1,2,4]triazolo[4,3-c]pyrimidine
CID 65426303
7-chloro-3-(4,5-dimethylthiophen-2-yl)-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
CID 65428590
3-(4-tert-butylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
CID 65428394
7-chloro-5-methyl-3-pyridazin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidine
CID 104670912
6-(7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)quinoxaline
CID 65426667
7-chloro-3-[(3-chlorophenyl)methyl]-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine
CID 65426482

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3-methylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 3-(2-bromo-3-methylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine (CID 114023908) is 3-(2-bromo-3-methylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 3-(2-bromo-3-methylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 3-(2-bromo-3-methylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine is Cc1cccc(-c2nnc3cc(Cl)nc(C)n23)c1Br.
What is the InChIKey of 3-(2-bromo-3-methylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is VLVBBTGVKMBFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN4/c1-7-4-3-5-9(12(7)14)13-18-17-11-6-10(15)16-8(2)19(11)13/h3-6H,1-2H3.
What are the key properties of 3-(2-bromo-3-methylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine?
3-(2-bromo-3-methylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 337.61 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3-methylphenyl)-7-chloro-5-methyl-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 114023908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).