3-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine

C18H10ClF3N6S — CID 133420939

IUPAC3-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine
SMILESFC(F)(F)c1ccc(Sc2nnc(-c3cccnc3)n2-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C18H10ClF3N6S/c19-12-3-5-13(6-4-12)28-16(11-2-1-9-23-10-11)26-27-17(28)29-15-8-7-14(24-25-15)18(20,21)22/h1-10H
InChIKeyPHSBTTRNMDCDAK-UHFFFAOYSA-N
MW434.83 g/mol
LogP4.94
Rot. Bonds4

About 3-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine

3-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine (PubChem CID 133420939) has the molecular formula C18H10ClF3N6S and a molecular weight of 434.83 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine
PubChem CID133420939
Molecular FormulaC18H10ClF3N6S
Molecular Weight434.83 g/mol
Exact Mass434.03
IUPAC Name3-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine
SMILESFC(F)(F)c1ccc(Sc2nnc(-c3cccnc3)n2-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C18H10ClF3N6S/c19-12-3-5-13(6-4-12)28-16(11-2-1-9-23-10-11)26-27-17(28)29-15-8-7-14(24-25-15)18(20,21)22/h1-10H
InChIKeyPHSBTTRNMDCDAK-UHFFFAOYSA-N
XLogP4.94
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.83
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine with MolForge

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Related Compounds

3-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine
CID 133432870
3-[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 1156631
2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2048836
3-[[4-(4-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine
CID 133420824
3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine
CID 133432792
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-4,6-dimethylpyrimidine
CID 39998156
6-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
CID 133432753
3-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 2216369
3-thiophen-2-yl-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,2,4-triazol-4-amine
CID 133420658
4-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]quinazoline
CID 24661854
3-[(4-prop-2-enyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-6-(trifluoromethyl)pyridazine
CID 133420913
2-[[5-pyridin-3-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2609410

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine?
The IUPAC name of 3-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine (CID 133420939) is 3-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine?
The canonical SMILES for 3-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine is FC(F)(F)c1ccc(Sc2nnc(-c3cccnc3)n2-c2ccc(Cl)cc2)nn1.
What is the InChIKey of 3-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine?
The InChIKey is PHSBTTRNMDCDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF3N6S/c19-12-3-5-13(6-4-12)28-16(11-2-1-9-23-10-11)26-27-17(28)29-15-8-7-14(24-25-15)18(20,21)22/h1-10H.
What are the key properties of 3-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine?
3-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine has a molecular weight of 434.83 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-6-(trifluoromethyl)pyridazine is sourced from PubChem (CID 133420939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).