6-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C19H13ClF2N4S — CID 133425066

IUPAC6-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)c1nnc2ccc(SC(c3ccccc3)c3ccc(Cl)cc3)nn12
InChIInChI=1S/C19H13ClF2N4S/c20-14-8-6-13(7-9-14)17(12-4-2-1-3-5-12)27-16-11-10-15-23-24-19(18(21)22)26(15)25-16/h1-11,17-18H
InChIKeyZBWAHRUNTCBONC-UHFFFAOYSA-N
MW402.86 g/mol
LogP5.60
Rot. Bonds5

About 6-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133425066) has the molecular formula C19H13ClF2N4S and a molecular weight of 402.86 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133425066
Molecular FormulaC19H13ClF2N4S
Molecular Weight402.86 g/mol
Exact Mass402.05
IUPAC Name6-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)c1nnc2ccc(SC(c3ccccc3)c3ccc(Cl)cc3)nn12
InChIInChI=1S/C19H13ClF2N4S/c20-14-8-6-13(7-9-14)17(12-4-2-1-3-5-12)27-16-11-10-15-23-24-19(18(21)22)26(15)25-16/h1-11,17-18H
InChIKeyZBWAHRUNTCBONC-UHFFFAOYSA-N
XLogP5.60
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.86
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 133425066) is 6-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)c1nnc2ccc(SC(c3ccccc3)c3ccc(Cl)cc3)nn12.
What is the InChIKey of 6-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is ZBWAHRUNTCBONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N4S/c20-14-8-6-13(7-9-14)17(12-4-2-1-3-5-12)27-16-11-10-15-23-24-19(18(21)22)26(15)25-16/h1-11,17-18H.
What are the key properties of 6-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 402.86 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)-phenylmethyl]sulfanyl-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133425066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).