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

C21H17Cl2N3S — CID 57475258

IUPAC3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-naphthalen-1-yl-1,2,4-triazole
SMILESCCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1cccc2ccccc12
InChIInChI=1S/C21H17Cl2N3S/c1-2-26-20(16-10-5-8-14-7-3-4-9-15(14)16)24-25-21(26)27-13-17-18(22)11-6-12-19(17)23/h3-12H,2,13H2,1H3
InChIKeySVIHRIYPMJSUGY-UHFFFAOYSA-N
MW414.36 g/mol
LogP6.72
Rot. Bonds5

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

3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-naphthalen-1-yl-1,2,4-triazole (PubChem CID 57475258) has the molecular formula C21H17Cl2N3S and a molecular weight of 414.36 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-naphthalen-1-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-naphthalen-1-yl-1,2,4-triazole
PubChem CID57475258
Molecular FormulaC21H17Cl2N3S
Molecular Weight414.36 g/mol
Exact Mass413.05
IUPAC Name3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-naphthalen-1-yl-1,2,4-triazole
SMILESCCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1cccc2ccccc12
InChIInChI=1S/C21H17Cl2N3S/c1-2-26-20(16-10-5-8-14-7-3-4-9-15(14)16)24-25-21(26)27-13-17-18(22)11-6-12-19(17)23/h3-12H,2,13H2,1H3
InChIKeySVIHRIYPMJSUGY-UHFFFAOYSA-N
XLogP6.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.36
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylphenyl)-1,2,4-triazole
CID 17301499
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-(3-chloro-4-methylphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 21371378
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 19729170
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(2-methylphenoxy)ethyl]-1,2,4-triazole
CID 19635875
3-(2-chlorophenyl)-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19728139
3-(5-chloro-2-methoxyphenyl)-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 8708272

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-naphthalen-1-yl-1,2,4-triazole?
The IUPAC name of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-naphthalen-1-yl-1,2,4-triazole (CID 57475258) is 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-naphthalen-1-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-naphthalen-1-yl-1,2,4-triazole?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-naphthalen-1-yl-1,2,4-triazole is CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1cccc2ccccc12.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-naphthalen-1-yl-1,2,4-triazole?
The InChIKey is SVIHRIYPMJSUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3S/c1-2-26-20(16-10-5-8-14-7-3-4-9-15(14)16)24-25-21(26)27-13-17-18(22)11-6-12-19(17)23/h3-12H,2,13H2,1H3.
What are the key properties of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-naphthalen-1-yl-1,2,4-triazole?
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-naphthalen-1-yl-1,2,4-triazole has a molecular weight of 414.36 g/mol, XLogP of 6.72, 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-naphthalen-1-yl-1,2,4-triazole is sourced from PubChem (CID 57475258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).