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

C22H19Cl2N3S2 — CID 19642519

IUPAC3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole
SMILESCCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1csc(C)c1-c1ccccc1
InChIInChI=1S/C22H19Cl2N3S2/c1-3-27-21(17-13-28-14(2)20(17)15-8-5-4-6-9-15)25-26-22(27)29-12-16-18(23)10-7-11-19(16)24/h4-11,13H,3,12H2,1-2H3
InChIKeyQGSUPMAATMEMMI-UHFFFAOYSA-N
MW460.46 g/mol
LogP7.60
Rot. Bonds6

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

3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole (PubChem CID 19642519) has the molecular formula C22H19Cl2N3S2 and a molecular weight of 460.46 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole
PubChem CID19642519
Molecular FormulaC22H19Cl2N3S2
Molecular Weight460.46 g/mol
Exact Mass459.04
IUPAC Name3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole
SMILESCCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1csc(C)c1-c1ccccc1
InChIInChI=1S/C22H19Cl2N3S2/c1-3-27-21(17-13-28-14(2)20(17)15-8-5-4-6-9-15)25-26-22(27)29-12-16-18(23)10-7-11-19(16)24/h4-11,13H,3,12H2,1-2H3
InChIKeyQGSUPMAATMEMMI-UHFFFAOYSA-N
XLogP7.60
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
CID 2036494
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4-prop-2-enyl-1,2,4-triazole
CID 17307593
4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole
CID 19642509
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylphenyl)-1,2,4-triazole
CID 17301499
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole
CID 19642863
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-naphthalen-1-yl-1,2,4-triazole
CID 57475258
N-(3-chlorophenyl)-2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17307490
4-ethyl-3-[(3-fluorophenyl)methylsulfanyl]-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole
CID 19642861
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole
CID 19642857
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-ethoxyphenyl)-4-ethyl-1,2,4-triazole
CID 19731910
2-[[4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 17307503
4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole
CID 19642858

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole?
The IUPAC name of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole (CID 19642519) is 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole is CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1csc(C)c1-c1ccccc1.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole?
The InChIKey is QGSUPMAATMEMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3S2/c1-3-27-21(17-13-28-14(2)20(17)15-8-5-4-6-9-15)25-26-22(27)29-12-16-18(23)10-7-11-19(16)24/h4-11,13H,3,12H2,1-2H3.
What are the key properties of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole?
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole has a molecular weight of 460.46 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole is sourced from PubChem (CID 19642519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).