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

C19H19Cl2N3OS — CID 19732250

IUPAC3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazole
SMILESCCOc1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)n2CC)cc1
InChIInChI=1S/C19H19Cl2N3OS/c1-3-24-18(13-8-10-14(11-9-13)25-4-2)22-23-19(24)26-12-15-16(20)6-5-7-17(15)21/h5-11H,3-4,12H2,1-2H3
InChIKeyAXDDHPIFUOAPKE-UHFFFAOYSA-N
MW408.35 g/mol
LogP5.96
Rot. Bonds7

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

3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazole (PubChem CID 19732250) has the molecular formula C19H19Cl2N3OS and a molecular weight of 408.35 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazole
PubChem CID19732250
Molecular FormulaC19H19Cl2N3OS
Molecular Weight408.35 g/mol
Exact Mass407.06
IUPAC Name3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazole
SMILESCCOc1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)n2CC)cc1
InChIInChI=1S/C19H19Cl2N3OS/c1-3-24-18(13-8-10-14(11-9-13)25-4-2)22-23-19(24)26-12-15-16(20)6-5-7-17(15)21/h5-11H,3-4,12H2,1-2H3
InChIKeyAXDDHPIFUOAPKE-UHFFFAOYSA-N
XLogP5.96
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.35
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
CID 2036494
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-ethoxyphenyl)-4-ethyl-1,2,4-triazole
CID 19731910
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
CID 4237045
3-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 2012503
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazole
CID 3268580
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-(2-methylphenyl)-1,2,4-triazole
CID 17301499
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole
CID 19732833
3-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine
CID 2060106
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazole
CID 19730959
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-naphthalen-1-yl-1,2,4-triazole
CID 57475258
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 2524873

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazole (CID 19732250) is 3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazole is CCOc1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)n2CC)cc1.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazole?
The InChIKey is AXDDHPIFUOAPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3OS/c1-3-24-18(13-8-10-14(11-9-13)25-4-2)22-23-19(24)26-12-15-16(20)6-5-7-17(15)21/h5-11H,3-4,12H2,1-2H3.
What are the key properties of 3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazole?
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazole has a molecular weight of 408.35 g/mol, XLogP of 5.96, 7 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]-5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 19732250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).