3,6-bis[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H12Cl2N4S3 — CID 5107655

IUPAC3,6-bis[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(CSc2nn3c(SCc4ccc(Cl)cc4)nnc3s2)cc1
InChIInChI=1S/C17H12Cl2N4S3/c18-13-5-1-11(2-6-13)9-24-15-20-21-16-23(15)22-17(26-16)25-10-12-3-7-14(19)8-4-12/h1-8H,9-10H2
InChIKeyBEXJKJRPHBXKSZ-UHFFFAOYSA-N
MW439.42 g/mol
LogP6.08
Rot. Bonds6

About 3,6-bis[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3,6-bis[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 5107655) has the molecular formula C17H12Cl2N4S3 and a molecular weight of 439.42 g/mol. Its IUPAC name is 3,6-bis[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3,6-bis[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID5107655
Molecular FormulaC17H12Cl2N4S3
Molecular Weight439.42 g/mol
Exact Mass437.96
IUPAC Name3,6-bis[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESClc1ccc(CSc2nn3c(SCc4ccc(Cl)cc4)nnc3s2)cc1
InChIInChI=1S/C17H12Cl2N4S3/c18-13-5-1-11(2-6-13)9-24-15-20-21-16-23(15)22-17(26-16)25-10-12-3-7-14(19)8-4-12/h1-8H,9-10H2
InChIKeyBEXJKJRPHBXKSZ-UHFFFAOYSA-N
XLogP6.08
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.42
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,6-bis[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

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Related Compounds

3,5-Bis((4-chlorobenzyl)thio)-1,2,4-thiadiazole
CID 2063964
6-[(2-Chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1953601
6-[(4-Chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 22332504
3-[(4-Chlorophenyl)methylsulfanyl]-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole;hydrochloride
CID 2797701
4-Chlorobenzyl 3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl sulfide
CID 45034654
3,5-bis[(2,4-dichlorobenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine
CID 4024527
3,5-bis[(2-chlorobenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine
CID 3919275
3,6-Bis(benzylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4406918

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3,6-bis[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 5107655) is 3,6-bis[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3,6-bis[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3,6-bis[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccc(CSc2nn3c(SCc4ccc(Cl)cc4)nnc3s2)cc1.
What is the InChIKey of 3,6-bis[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is BEXJKJRPHBXKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4S3/c18-13-5-1-11(2-6-13)9-24-15-20-21-16-23(15)22-17(26-16)25-10-12-3-7-14(19)8-4-12/h1-8H,9-10H2.
What are the key properties of 3,6-bis[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3,6-bis[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 439.42 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 5107655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).