5-[6-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-3-methyl-1,2,4-thiadiazole

C18H16BrF3N6S — CID 19608314

IUPAC5-[6-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(-c2ccc(N3CCN(c4ccc(Br)c(C(F)(F)F)c4)CC3)nn2)n1
InChIInChI=1S/C18H16BrF3N6S/c1-11-23-17(29-26-11)15-4-5-16(25-24-15)28-8-6-27(7-9-28)12-2-3-14(19)13(10-12)18(20,21)22/h2-5,10H,6-9H2,1H3
InChIKeyNELVXWMNABRKOK-UHFFFAOYSA-N
MW485.33 g/mol
LogP4.41
Rot. Bonds3

About 5-[6-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-3-methyl-1,2,4-thiadiazole

5-[6-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-3-methyl-1,2,4-thiadiazole (PubChem CID 19608314) has the molecular formula C18H16BrF3N6S and a molecular weight of 485.33 g/mol. Its IUPAC name is 5-[6-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-3-methyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[6-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-3-methyl-1,2,4-thiadiazole
PubChem CID19608314
Molecular FormulaC18H16BrF3N6S
Molecular Weight485.33 g/mol
Exact Mass484.03
IUPAC Name5-[6-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-3-methyl-1,2,4-thiadiazole
SMILESCc1nsc(-c2ccc(N3CCN(c4ccc(Br)c(C(F)(F)F)c4)CC3)nn2)n1
InChIInChI=1S/C18H16BrF3N6S/c1-11-23-17(29-26-11)15-4-5-16(25-24-15)28-8-6-27(7-9-28)12-2-3-14(19)13(10-12)18(20,21)22/h2-5,10H,6-9H2,1H3
InChIKeyNELVXWMNABRKOK-UHFFFAOYSA-N
XLogP4.41
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.33
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-3-methyl-1,2,4-thiadiazole?
The IUPAC name of 5-[6-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-3-methyl-1,2,4-thiadiazole (CID 19608314) is 5-[6-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-3-methyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[6-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-3-methyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[6-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-3-methyl-1,2,4-thiadiazole is Cc1nsc(-c2ccc(N3CCN(c4ccc(Br)c(C(F)(F)F)c4)CC3)nn2)n1.
What is the InChIKey of 5-[6-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-3-methyl-1,2,4-thiadiazole?
The InChIKey is NELVXWMNABRKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF3N6S/c1-11-23-17(29-26-11)15-4-5-16(25-24-15)28-8-6-27(7-9-28)12-2-3-14(19)13(10-12)18(20,21)22/h2-5,10H,6-9H2,1H3.
What are the key properties of 5-[6-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-3-methyl-1,2,4-thiadiazole?
5-[6-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-3-methyl-1,2,4-thiadiazole has a molecular weight of 485.33 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-[4-bromo-3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-yl]-3-methyl-1,2,4-thiadiazole is sourced from PubChem (CID 19608314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).