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

C17H15Cl2N3S — CID 2036494

IUPAC3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
SMILESCCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccccc1
InChIInChI=1S/C17H15Cl2N3S/c1-2-22-16(12-7-4-3-5-8-12)20-21-17(22)23-11-13-14(18)9-6-10-15(13)19/h3-10H,2,11H2,1H3
InChIKeyZKOMISPYMYSZGS-UHFFFAOYSA-N
MW364.30 g/mol
LogP5.56
Rot. Bonds5

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

3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole (PubChem CID 2036494) has the molecular formula C17H15Cl2N3S and a molecular weight of 364.30 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
PubChem CID2036494
Molecular FormulaC17H15Cl2N3S
Molecular Weight364.30 g/mol
Exact Mass363.04
IUPAC Name3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
SMILESCCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccccc1
InChIInChI=1S/C17H15Cl2N3S/c1-2-22-16(12-7-4-3-5-8-12)20-21-17(22)23-11-13-14(18)9-6-10-15(13)19/h3-10H,2,11H2,1H3
InChIKeyZKOMISPYMYSZGS-UHFFFAOYSA-N
XLogP5.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.30
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 2012503
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-methylphenyl)-1,2,4-triazole
CID 17301499
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazole
CID 19732250
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole
CID 19642519
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-naphthalen-1-yl-1,2,4-triazole
CID 57475258
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 19729170
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-ethoxyphenyl)-4-ethyl-1,2,4-triazole
CID 19731910
3-(5-bromofuran-2-yl)-5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 19724701
3-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 865578
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(1-phenoxyethyl)-1,2,4-triazole
CID 17305674
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazole
CID 19730959
3-butylsulfanyl-4-ethyl-5-phenyl-1,2,4-triazole
CID 78812573

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole (CID 2036494) is 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole is CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccccc1.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole?
The InChIKey is ZKOMISPYMYSZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3S/c1-2-22-16(12-7-4-3-5-8-12)20-21-17(22)23-11-13-14(18)9-6-10-15(13)19/h3-10H,2,11H2,1H3.
What are the key properties of 3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole?
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole has a molecular weight of 364.30 g/mol, XLogP of 5.56, 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-phenyl-1,2,4-triazole is sourced from PubChem (CID 2036494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).