3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole

C20H21Cl2N3O2S — CID 2414671

IUPAC3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCCOc3ccc(Cl)cc3Cl)n2C(C)C)cc1
InChIInChI=1S/C20H21Cl2N3O2S/c1-13(2)25-19(14-4-7-16(26-3)8-5-14)23-24-20(25)28-11-10-27-18-9-6-15(21)12-17(18)22/h4-9,12-13H,10-11H2,1-3H3
InChIKeyPSGBWGREDQXTSY-UHFFFAOYSA-N
MW438.38 g/mol
LogP6.01
Rot. Bonds8

About 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole

3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole (PubChem CID 2414671) has the molecular formula C20H21Cl2N3O2S and a molecular weight of 438.38 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole
PubChem CID2414671
Molecular FormulaC20H21Cl2N3O2S
Molecular Weight438.38 g/mol
Exact Mass437.07
IUPAC Name3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole
SMILESCOc1ccc(-c2nnc(SCCOc3ccc(Cl)cc3Cl)n2C(C)C)cc1
InChIInChI=1S/C20H21Cl2N3O2S/c1-13(2)25-19(14-4-7-16(26-3)8-5-14)23-24-20(25)28-11-10-27-18-9-6-15(21)12-17(18)22/h4-9,12-13H,10-11H2,1-3H3
InChIKeyPSGBWGREDQXTSY-UHFFFAOYSA-N
XLogP6.01
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.38
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-5-(2-methylpropylsulfanyl)-4-propan-2-yl-1,2,4-triazole
CID 2444720
3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 16577355
2-[3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65294256
2-[2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 2699613
3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-4-amine
CID 7273058
2,4-dichloro-1-[3-(4-methoxyphenoxy)propoxy]benzene
CID 2252113
3-(3-chlorophenyl)-5-[2-(4-methoxyphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 2575898
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 16541114
tert-butyl 2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7277975
3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 78759379
1-cyclohexyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17440217
N-cycloheptyl-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7278102

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole (CID 2414671) is 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole is COc1ccc(-c2nnc(SCCOc3ccc(Cl)cc3Cl)n2C(C)C)cc1.
What is the InChIKey of 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole?
The InChIKey is PSGBWGREDQXTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O2S/c1-13(2)25-19(14-4-7-16(26-3)8-5-14)23-24-20(25)28-11-10-27-18-9-6-15(21)12-17(18)22/h4-9,12-13H,10-11H2,1-3H3.
What are the key properties of 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole?
3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole has a molecular weight of 438.38 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 2414671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).