3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole

C21H24ClN3OS — CID 17306160

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2ccc(Cl)cc2)nnc1C(C)Oc1ccc(C)c(C)c1
InChIInChI=1S/C21H24ClN3OS/c1-5-25-20(16(4)26-19-11-6-14(2)15(3)12-19)23-24-21(25)27-13-17-7-9-18(22)10-8-17/h6-12,16H,5,13H2,1-4H3
InChIKeyXNPCROOCFXBLHU-UHFFFAOYSA-N
MW401.96 g/mol
LogP6.00
Rot. Bonds7

About 3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole

3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole (PubChem CID 17306160) has the molecular formula C21H24ClN3OS and a molecular weight of 401.96 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
PubChem CID17306160
Molecular FormulaC21H24ClN3OS
Molecular Weight401.96 g/mol
Exact Mass401.13
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(SCc2ccc(Cl)cc2)nnc1C(C)Oc1ccc(C)c(C)c1
InChIInChI=1S/C21H24ClN3OS/c1-5-25-20(16(4)26-19-11-6-14(2)15(3)12-19)23-24-21(25)27-13-17-7-9-18(22)10-8-17/h6-12,16H,5,13H2,1-4H3
InChIKeyXNPCROOCFXBLHU-UHFFFAOYSA-N
XLogP6.00
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.96
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(2,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 19643698
3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 19641500
3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(2,3-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole
CID 19637599
3-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 19636912
2-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 19636973
4-ethyl-3-[(4-fluorophenyl)methylsulfanyl]-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 19639215
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazole
CID 19639221
3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-[1-(3-methylphenoxy)ethyl]-1,2,4-triazole
CID 19636213
3-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 19641506
3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19637370
N-[(4-chlorophenyl)methyl]-2-[[4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19636657
4-[[5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 17264654

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole (CID 17306160) is 3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole is CCn1c(SCc2ccc(Cl)cc2)nnc1C(C)Oc1ccc(C)c(C)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole?
The InChIKey is XNPCROOCFXBLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3OS/c1-5-25-20(16(4)26-19-11-6-14(2)15(3)12-19)23-24-21(25)27-13-17-7-9-18(22)10-8-17/h6-12,16H,5,13H2,1-4H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole?
3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole has a molecular weight of 401.96 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-5-[1-(3,4-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 17306160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).