5-[6-(3-bromophenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole

C14H8BrN5S2 — CID 71553438

IUPAC5-[6-(3-bromophenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole
SMILESBrc1cccc(Sc2ccc3nnc(-c4cncs4)n3n2)c1
InChIInChI=1S/C14H8BrN5S2/c15-9-2-1-3-10(6-9)22-13-5-4-12-17-18-14(20(12)19-13)11-7-16-8-21-11/h1-8H
InChIKeyYYZYZNAXTPJPBW-UHFFFAOYSA-N
MW390.29 g/mol
LogP4.16
Rot. Bonds3

About 5-[6-(3-bromophenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole

5-[6-(3-bromophenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole (PubChem CID 71553438) has the molecular formula C14H8BrN5S2 and a molecular weight of 390.29 g/mol. Its IUPAC name is 5-[6-(3-bromophenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name5-[6-(3-bromophenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole
PubChem CID71553438
Molecular FormulaC14H8BrN5S2
Molecular Weight390.29 g/mol
Exact Mass388.94
IUPAC Name5-[6-(3-bromophenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole
SMILESBrc1cccc(Sc2ccc3nnc(-c4cncs4)n3n2)c1
InChIInChI=1S/C14H8BrN5S2/c15-9-2-1-3-10(6-9)22-13-5-4-12-17-18-14(20(12)19-13)11-7-16-8-21-11/h1-8H
InChIKeyYYZYZNAXTPJPBW-UHFFFAOYSA-N
XLogP4.16
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-bromophenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole?
The IUPAC name of 5-[6-(3-bromophenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole (CID 71553438) is 5-[6-(3-bromophenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole.
What is the SMILES notation for 5-[6-(3-bromophenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole?
The canonical SMILES for 5-[6-(3-bromophenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole is Brc1cccc(Sc2ccc3nnc(-c4cncs4)n3n2)c1.
What is the InChIKey of 5-[6-(3-bromophenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole?
The InChIKey is YYZYZNAXTPJPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN5S2/c15-9-2-1-3-10(6-9)22-13-5-4-12-17-18-14(20(12)19-13)11-7-16-8-21-11/h1-8H.
What are the key properties of 5-[6-(3-bromophenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole?
5-[6-(3-bromophenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole has a molecular weight of 390.29 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-bromophenyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,3-thiazole is sourced from PubChem (CID 71553438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).