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

C20H20Cl3N3OS — CID 17302704

IUPAC3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCc1cc(Cl)ccc1OCCCc1nnc(SCc2ccc(Cl)c(Cl)c2)n1C
InChIInChI=1S/C20H20Cl3N3OS/c1-13-10-15(21)6-8-18(13)27-9-3-4-19-24-25-20(26(19)2)28-12-14-5-7-16(22)17(23)11-14/h5-8,10-11H,3-4,9,12H2,1-2H3
InChIKeyUKVXGZIRVZXKSI-UHFFFAOYSA-N
MW456.83 g/mol
LogP6.39
Rot. Bonds8

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

3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 17302704) has the molecular formula C20H20Cl3N3OS and a molecular weight of 456.83 g/mol. Its IUPAC name is 3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID17302704
Molecular FormulaC20H20Cl3N3OS
Molecular Weight456.83 g/mol
Exact Mass455.04
IUPAC Name3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCc1cc(Cl)ccc1OCCCc1nnc(SCc2ccc(Cl)c(Cl)c2)n1C
InChIInChI=1S/C20H20Cl3N3OS/c1-13-10-15(21)6-8-18(13)27-9-3-4-19-24-25-20(26(19)2)28-12-14-5-7-16(22)17(23)11-14/h5-8,10-11H,3-4,9,12H2,1-2H3
InChIKeyUKVXGZIRVZXKSI-UHFFFAOYSA-N
XLogP6.39
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.83
LogP ≤ 56.39
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-ethyl-1,2,4-triazole
CID 17383765
3-[(4-chlorophenyl)methylsulfanyl]-5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazole
CID 4286182
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole
CID 17374413
3-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17302633
3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19633814
3-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17302730
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazole
CID 17304643
4-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methylphenyl)-1,3-thiazole
CID 17267084
3-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-1,2,4-triazole
CID 17263604
3-[(4-chloro-3-methylphenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2944269
3-[(2-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazole
CID 126354880
3-[(3-chlorophenyl)methylsulfanyl]-4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 1306306

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole (CID 17302704) is 3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole is Cc1cc(Cl)ccc1OCCCc1nnc(SCc2ccc(Cl)c(Cl)c2)n1C.
What is the InChIKey of 3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is UKVXGZIRVZXKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl3N3OS/c1-13-10-15(21)6-8-18(13)27-9-3-4-19-24-25-20(26(19)2)28-12-14-5-7-16(22)17(23)11-14/h5-8,10-11H,3-4,9,12H2,1-2H3.
What are the key properties of 3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole?
3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 456.83 g/mol, XLogP of 6.39, 8 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-methyl-1,2,4-triazole is sourced from PubChem (CID 17302704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).