4-methyl-2-pyridin-3-yl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole

C21H15F3N4S2 — CID 16840664

IUPAC4-methyl-2-pyridin-3-yl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole
SMILESCc1nc(-c2cccnc2)sc1-c1ccc(SCc2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C21H15F3N4S2/c1-13-19(30-20(26-13)15-3-2-10-25-11-15)17-8-9-18(28-27-17)29-12-14-4-6-16(7-5-14)21(22,23)24/h2-11H,12H2,1H3
InChIKeyPCBALVYSZBULNB-UHFFFAOYSA-N
MW444.51 g/mol
LogP6.28
Rot. Bonds5

About 4-methyl-2-pyridin-3-yl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole

4-methyl-2-pyridin-3-yl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole (PubChem CID 16840664) has the molecular formula C21H15F3N4S2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 4-methyl-2-pyridin-3-yl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-2-pyridin-3-yl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole
PubChem CID16840664
Molecular FormulaC21H15F3N4S2
Molecular Weight444.51 g/mol
Exact Mass444.07
IUPAC Name4-methyl-2-pyridin-3-yl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole
SMILESCc1nc(-c2cccnc2)sc1-c1ccc(SCc2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C21H15F3N4S2/c1-13-19(30-20(26-13)15-3-2-10-25-11-15)17-8-9-18(28-27-17)29-12-14-4-6-16(7-5-14)21(22,23)24/h2-11H,12H2,1H3
InChIKeyPCBALVYSZBULNB-UHFFFAOYSA-N
XLogP6.28
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-pyridin-3-yl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole?
The IUPAC name of 4-methyl-2-pyridin-3-yl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole (CID 16840664) is 4-methyl-2-pyridin-3-yl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole.
What is the SMILES notation for 4-methyl-2-pyridin-3-yl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole?
The canonical SMILES for 4-methyl-2-pyridin-3-yl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole is Cc1nc(-c2cccnc2)sc1-c1ccc(SCc2ccc(C(F)(F)F)cc2)nn1.
What is the InChIKey of 4-methyl-2-pyridin-3-yl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole?
The InChIKey is PCBALVYSZBULNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4S2/c1-13-19(30-20(26-13)15-3-2-10-25-11-15)17-8-9-18(28-27-17)29-12-14-4-6-16(7-5-14)21(22,23)24/h2-11H,12H2,1H3.
What are the key properties of 4-methyl-2-pyridin-3-yl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole?
4-methyl-2-pyridin-3-yl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole has a molecular weight of 444.51 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-pyridin-3-yl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole is sourced from PubChem (CID 16840664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).