3-(5-bromo-4-methylthiophen-2-yl)-6-chloro-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine

C12H10BrClN4S — CID 81438732

IUPAC3-(5-bromo-4-methylthiophen-2-yl)-6-chloro-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1cc(-c2nnc3c(C)c(C)c(Cl)nn23)sc1Br
InChIInChI=1S/C12H10BrClN4S/c1-5-4-8(19-9(5)13)12-16-15-11-7(3)6(2)10(14)17-18(11)12/h4H,1-3H3
InChIKeyRQWGETXCWMRHKF-UHFFFAOYSA-N
MW357.66 g/mol
LogP4.19
Rot. Bonds1

About 3-(5-bromo-4-methylthiophen-2-yl)-6-chloro-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine

3-(5-bromo-4-methylthiophen-2-yl)-6-chloro-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 81438732) has the molecular formula C12H10BrClN4S and a molecular weight of 357.66 g/mol. Its IUPAC name is 3-(5-bromo-4-methylthiophen-2-yl)-6-chloro-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(5-bromo-4-methylthiophen-2-yl)-6-chloro-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID81438732
Molecular FormulaC12H10BrClN4S
Molecular Weight357.66 g/mol
Exact Mass355.95
IUPAC Name3-(5-bromo-4-methylthiophen-2-yl)-6-chloro-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1cc(-c2nnc3c(C)c(C)c(Cl)nn23)sc1Br
InChIInChI=1S/C12H10BrClN4S/c1-5-4-8(19-9(5)13)12-16-15-11-7(3)6(2)10(14)17-18(11)12/h4H,1-3H3
InChIKeyRQWGETXCWMRHKF-UHFFFAOYSA-N
XLogP4.19
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.66
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-methylthiophen-2-yl)-6-chloro-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(5-bromo-4-methylthiophen-2-yl)-6-chloro-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 81438732) is 3-(5-bromo-4-methylthiophen-2-yl)-6-chloro-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(5-bromo-4-methylthiophen-2-yl)-6-chloro-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(5-bromo-4-methylthiophen-2-yl)-6-chloro-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine is Cc1cc(-c2nnc3c(C)c(C)c(Cl)nn23)sc1Br.
What is the InChIKey of 3-(5-bromo-4-methylthiophen-2-yl)-6-chloro-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is RQWGETXCWMRHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN4S/c1-5-4-8(19-9(5)13)12-16-15-11-7(3)6(2)10(14)17-18(11)12/h4H,1-3H3.
What are the key properties of 3-(5-bromo-4-methylthiophen-2-yl)-6-chloro-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine?
3-(5-bromo-4-methylthiophen-2-yl)-6-chloro-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 357.66 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-methylthiophen-2-yl)-6-chloro-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 81438732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).