3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole

C21H22Cl3N3OS — CID 17383765

IUPAC3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(CCCOc2ccc(Cl)cc2C)nnc1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl3N3OS/c1-3-27-20(5-4-10-28-19-9-7-16(22)11-14(19)2)25-26-21(27)29-13-15-6-8-17(23)18(24)12-15/h6-9,11-12H,3-5,10,13H2,1-2H3
InChIKeyXUTCBWJAXDPRRP-UHFFFAOYSA-N
MW470.85 g/mol
LogP6.87
Rot. Bonds9

About 3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole

3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole (PubChem CID 17383765) has the molecular formula C21H22Cl3N3OS and a molecular weight of 470.85 g/mol. Its IUPAC name is 3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
PubChem CID17383765
Molecular FormulaC21H22Cl3N3OS
Molecular Weight470.85 g/mol
Exact Mass469.05
IUPAC Name3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
SMILESCCn1c(CCCOc2ccc(Cl)cc2C)nnc1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl3N3OS/c1-3-27-20(5-4-10-28-19-9-7-16(22)11-14(19)2)25-26-21(27)29-13-15-6-8-17(23)18(24)12-15/h6-9,11-12H,3-5,10,13H2,1-2H3
InChIKeyXUTCBWJAXDPRRP-UHFFFAOYSA-N
XLogP6.87
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.85
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 17302704
3-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17302730
3-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 17263604
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 17304392
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-phenylethyl)-1,2,4-triazole
CID 17303011
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(4-chloro-2-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 17302431
3-[(4-chlorophenyl)methylsulfanyl]-5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazole
CID 4286182
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(1-methylnaphthalen-2-yl)oxymethyl]-1,2,4-triazole
CID 4519451
N-(1,3-benzothiazol-2-yl)-2-[[5-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17265117
3-[(4-chlorophenyl)methylsulfanyl]-5-[(2-ethoxy-4-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 126356402
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazole
CID 5126743
ethyl 4-chloro-3-[[2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3630273

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The IUPAC name of 3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole (CID 17383765) is 3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole.
What is the SMILES notation for 3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The canonical SMILES for 3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole is CCn1c(CCCOc2ccc(Cl)cc2C)nnc1SCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
The InChIKey is XUTCBWJAXDPRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl3N3OS/c1-3-27-20(5-4-10-28-19-9-7-16(22)11-14(19)2)25-26-21(27)29-13-15-6-8-17(23)18(24)12-15/h6-9,11-12H,3-5,10,13H2,1-2H3.
What are the key properties of 3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole?
3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole has a molecular weight of 470.85 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole is sourced from PubChem (CID 17383765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).