3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

C16H12Cl3N3S — CID 3136390

IUPAC3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl3N3S/c1-22-15(10-5-7-11(17)8-6-10)20-21-16(22)23-9-12-13(18)3-2-4-14(12)19/h2-8H,9H2,1H3
InChIKeyQKNCCIQCZJCBJF-UHFFFAOYSA-N
MW384.72 g/mol
LogP5.73
Rot. Bonds4

About 3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole

3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 3136390) has the molecular formula C16H12Cl3N3S and a molecular weight of 384.72 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID3136390
Molecular FormulaC16H12Cl3N3S
Molecular Weight384.72 g/mol
Exact Mass382.98
IUPAC Name3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl3N3S/c1-22-15(10-5-7-11(17)8-6-10)20-21-16(22)23-9-12-13(18)3-2-4-14(12)19/h2-8H,9H2,1H3
InChIKeyQKNCCIQCZJCBJF-UHFFFAOYSA-N
XLogP5.73
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.72
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 17384024
3-(3,4-dichlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19729080
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 1129848
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole
CID 19732833
3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2047264
3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 17382752
5-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)methylsulfanyl]-1-methylimidazole
CID 2747525
3-(4-chlorophenyl)-4-methyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7210417
3-(4-chlorophenyl)-5-(3-chloropropylsulfanyl)-4-methyl-1,2,4-triazole
CID 91757520
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
CID 2036494
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 662645
3-[(3-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole
CID 2103565

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 3136390) is 3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is QKNCCIQCZJCBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3N3S/c1-22-15(10-5-7-11(17)8-6-10)20-21-16(22)23-9-12-13(18)3-2-4-14(12)19/h2-8H,9H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 384.72 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 3136390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).