3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole

C18H13ClFN3S2 — CID 89465929

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESCc1ccc(-c2csc3nnc(SCc4c(F)cccc4Cl)n23)cc1
InChIInChI=1S/C18H13ClFN3S2/c1-11-5-7-12(8-6-11)16-10-25-18-22-21-17(23(16)18)24-9-13-14(19)3-2-4-15(13)20/h2-8,10H,9H2,1H3
InChIKeyDTDZVRUNZVEBLE-UHFFFAOYSA-N
MW389.91 g/mol
LogP5.85
Rot. Bonds4

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole (PubChem CID 89465929) has the molecular formula C18H13ClFN3S2 and a molecular weight of 389.91 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
PubChem CID89465929
Molecular FormulaC18H13ClFN3S2
Molecular Weight389.91 g/mol
Exact Mass389.02
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESCc1ccc(-c2csc3nnc(SCc4c(F)cccc4Cl)n23)cc1
InChIInChI=1S/C18H13ClFN3S2/c1-11-5-7-12(8-6-11)16-10-25-18-22-21-17(23(16)18)24-9-13-14(19)3-2-4-15(13)20/h2-8,10H,9H2,1H3
InChIKeyDTDZVRUNZVEBLE-UHFFFAOYSA-N
XLogP5.85
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.91
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole (CID 89465929) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole is Cc1ccc(-c2csc3nnc(SCc4c(F)cccc4Cl)n23)cc1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The InChIKey is DTDZVRUNZVEBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3S2/c1-11-5-7-12(8-6-11)16-10-25-18-22-21-17(23(16)18)24-9-13-14(19)3-2-4-15(13)20/h2-8,10H,9H2,1H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole has a molecular weight of 389.91 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole is sourced from PubChem (CID 89465929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).