7-(4-bromophenyl)-2-ethylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine

C13H11BrN4S — CID 50946425

IUPAC7-(4-bromophenyl)-2-ethylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCSc1nc2nccc(-c3ccc(Br)cc3)n2n1
InChIInChI=1S/C13H11BrN4S/c1-2-19-13-16-12-15-8-7-11(18(12)17-13)9-3-5-10(14)6-4-9/h3-8H,2H2,1H3
InChIKeyYQBDKUANVCRMQE-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.67
Rot. Bonds3

About 7-(4-bromophenyl)-2-ethylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine

7-(4-bromophenyl)-2-ethylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 50946425) has the molecular formula C13H11BrN4S and a molecular weight of 335.23 g/mol. Its IUPAC name is 7-(4-bromophenyl)-2-ethylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-(4-bromophenyl)-2-ethylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID50946425
Molecular FormulaC13H11BrN4S
Molecular Weight335.23 g/mol
Exact Mass333.99
IUPAC Name7-(4-bromophenyl)-2-ethylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCSc1nc2nccc(-c3ccc(Br)cc3)n2n1
InChIInChI=1S/C13H11BrN4S/c1-2-19-13-16-12-15-8-7-11(18(12)17-13)9-3-5-10(14)6-4-9/h3-8H,2H2,1H3
InChIKeyYQBDKUANVCRMQE-UHFFFAOYSA-N
XLogP3.67
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-2-ethylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-(4-bromophenyl)-2-ethylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 50946425) is 7-(4-bromophenyl)-2-ethylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-(4-bromophenyl)-2-ethylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-(4-bromophenyl)-2-ethylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is CCSc1nc2nccc(-c3ccc(Br)cc3)n2n1.
What is the InChIKey of 7-(4-bromophenyl)-2-ethylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is YQBDKUANVCRMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4S/c1-2-19-13-16-12-15-8-7-11(18(12)17-13)9-3-5-10(14)6-4-9/h3-8H,2H2,1H3.
What are the key properties of 7-(4-bromophenyl)-2-ethylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-(4-bromophenyl)-2-ethylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 335.23 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-2-ethylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 50946425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).