6-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine

C10H11ClN4S — CID 80595030

IUPAC6-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESClc1ccc2nnc(C3CCCCS3)n2n1
InChIInChI=1S/C10H11ClN4S/c11-8-4-5-9-12-13-10(15(9)14-8)7-3-1-2-6-16-7/h4-5,7H,1-3,6H2
InChIKeySMQBHAABJJQKCO-UHFFFAOYSA-N
MW254.75 g/mol
LogP2.74
Rot. Bonds1

About 6-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine

6-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 80595030) has the molecular formula C10H11ClN4S and a molecular weight of 254.75 g/mol. Its IUPAC name is 6-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID80595030
Molecular FormulaC10H11ClN4S
Molecular Weight254.75 g/mol
Exact Mass254.04
IUPAC Name6-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESClc1ccc2nnc(C3CCCCS3)n2n1
InChIInChI=1S/C10H11ClN4S/c11-8-4-5-9-12-13-10(15(9)14-8)7-3-1-2-6-16-7/h4-5,7H,1-3,6H2
InChIKeySMQBHAABJJQKCO-UHFFFAOYSA-N
XLogP2.74
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.75
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 80595030) is 6-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine is Clc1ccc2nnc(C3CCCCS3)n2n1.
What is the InChIKey of 6-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is SMQBHAABJJQKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4S/c11-8-4-5-9-12-13-10(15(9)14-8)7-3-1-2-6-16-7/h4-5,7H,1-3,6H2.
What are the key properties of 6-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 254.75 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(thian-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 80595030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).