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

C18H17Cl2N3S — CID 17301499

IUPAC3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylphenyl)-1,2,4-triazole
SMILESCCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccccc1C
InChIInChI=1S/C18H17Cl2N3S/c1-3-23-17(13-8-5-4-7-12(13)2)21-22-18(23)24-11-14-15(19)9-6-10-16(14)20/h4-10H,3,11H2,1-2H3
InChIKeyPITADZTVTXCNGB-UHFFFAOYSA-N
MW378.33 g/mol
LogP5.87
Rot. Bonds5

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

3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylphenyl)-1,2,4-triazole (PubChem CID 17301499) has the molecular formula C18H17Cl2N3S and a molecular weight of 378.33 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylphenyl)-1,2,4-triazole
PubChem CID17301499
Molecular FormulaC18H17Cl2N3S
Molecular Weight378.33 g/mol
Exact Mass377.05
IUPAC Name3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylphenyl)-1,2,4-triazole
SMILESCCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccccc1C
InChIInChI=1S/C18H17Cl2N3S/c1-3-23-17(13-8-5-4-7-12(13)2)21-22-18(23)24-11-14-15(19)9-6-10-16(14)20/h4-10H,3,11H2,1-2H3
InChIKeyPITADZTVTXCNGB-UHFFFAOYSA-N
XLogP5.87
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.33
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-naphthalen-1-yl-1,2,4-triazole
CID 57475258
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-ethoxyphenyl)-4-ethyl-1,2,4-triazole
CID 19731910
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
CID 2036494
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole
CID 19642519
3-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 2012503
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazole
CID 19732250
3-(5-bromofuran-2-yl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 19724701
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazole
CID 19635875
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 19729170
3-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19728139
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazole
CID 17305674
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 78774478

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylphenyl)-1,2,4-triazole (CID 17301499) is 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylphenyl)-1,2,4-triazole is CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccccc1C.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylphenyl)-1,2,4-triazole?
The InChIKey is PITADZTVTXCNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3S/c1-3-23-17(13-8-5-4-7-12(13)2)21-22-18(23)24-11-14-15(19)9-6-10-16(14)20/h4-10H,3,11H2,1-2H3.
What are the key properties of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylphenyl)-1,2,4-triazole?
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylphenyl)-1,2,4-triazole has a molecular weight of 378.33 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 17301499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).