1-[3-butylsulfanyl-2-[(2,4,5-trichlorophenyl)methoxy]propyl]imidazole

C17H21Cl3N2OS — CID 54303602

IUPAC1-[3-butylsulfanyl-2-[(2,4,5-trichlorophenyl)methoxy]propyl]imidazole
SMILESCCCCSCC(Cn1ccnc1)OCc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H21Cl3N2OS/c1-2-3-6-24-11-14(9-22-5-4-21-12-22)23-10-13-7-16(19)17(20)8-15(13)18/h4-5,7-8,12,14H,2-3,6,9-11H2,1H3
InChIKeySFXVPKYAEOFSDA-UHFFFAOYSA-N
MW407.79 g/mol
LogP5.96
Rot. Bonds10

About 1-[3-butylsulfanyl-2-[(2,4,5-trichlorophenyl)methoxy]propyl]imidazole

1-[3-butylsulfanyl-2-[(2,4,5-trichlorophenyl)methoxy]propyl]imidazole (PubChem CID 54303602) has the molecular formula C17H21Cl3N2OS and a molecular weight of 407.79 g/mol. Its IUPAC name is 1-[3-butylsulfanyl-2-[(2,4,5-trichlorophenyl)methoxy]propyl]imidazole.

Molecular Properties

Compound Name1-[3-butylsulfanyl-2-[(2,4,5-trichlorophenyl)methoxy]propyl]imidazole
PubChem CID54303602
Molecular FormulaC17H21Cl3N2OS
Molecular Weight407.79 g/mol
Exact Mass406.04
IUPAC Name1-[3-butylsulfanyl-2-[(2,4,5-trichlorophenyl)methoxy]propyl]imidazole
SMILESCCCCSCC(Cn1ccnc1)OCc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C17H21Cl3N2OS/c1-2-3-6-24-11-14(9-22-5-4-21-12-22)23-10-13-7-16(19)17(20)8-15(13)18/h4-5,7-8,12,14H,2-3,6,9-11H2,1H3
InChIKeySFXVPKYAEOFSDA-UHFFFAOYSA-N
XLogP5.96
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.79
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(3,4-dichlorophenyl)methoxy]-3-(3,4-dichlorophenyl)sulfanylpropyl]imidazole
CID 54183538
N-(2-butoxy-3-imidazol-1-ylpropyl)-3,4-dichloroaniline
CID 23350189
1-[2-(3,4-dichlorophenyl)sulfanyl-3-propylsulfanylpropyl]imidazole
CID 54038538
1-[2-decoxy-3-[(4-fluorophenyl)methylsulfanyl]propyl]imidazole
CID 54081169
1-[2-[(4-chlorophenyl)methylsulfanyl]-3-hexylsulfanylpropyl]imidazole
CID 54114920
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]decyl]imidazole
CID 21415121
1-(3-dodecylsulfanyl-2-phenylsulfanylpropyl)imidazole
CID 21423844
1-[2-(4-butoxyphenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole
CID 21402393
1-[2-(2,4-dichlorophenyl)-2-propylsulfanylethyl]imidazole
CID 21402411
1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole;rhodium
CID 142358126
1-(3-butoxy-2-methoxypropyl)imidazole
CID 163854662
1-[4-(4-chlorophenyl)-2-[(2,5-dichlorothiophen-3-yl)methoxy]butyl]imidazole
CID 23457747

Frequently Asked Questions

What is the IUPAC name of 1-[3-butylsulfanyl-2-[(2,4,5-trichlorophenyl)methoxy]propyl]imidazole?
The IUPAC name of 1-[3-butylsulfanyl-2-[(2,4,5-trichlorophenyl)methoxy]propyl]imidazole (CID 54303602) is 1-[3-butylsulfanyl-2-[(2,4,5-trichlorophenyl)methoxy]propyl]imidazole.
What is the SMILES notation for 1-[3-butylsulfanyl-2-[(2,4,5-trichlorophenyl)methoxy]propyl]imidazole?
The canonical SMILES for 1-[3-butylsulfanyl-2-[(2,4,5-trichlorophenyl)methoxy]propyl]imidazole is CCCCSCC(Cn1ccnc1)OCc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 1-[3-butylsulfanyl-2-[(2,4,5-trichlorophenyl)methoxy]propyl]imidazole?
The InChIKey is SFXVPKYAEOFSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl3N2OS/c1-2-3-6-24-11-14(9-22-5-4-21-12-22)23-10-13-7-16(19)17(20)8-15(13)18/h4-5,7-8,12,14H,2-3,6,9-11H2,1H3.
What are the key properties of 1-[3-butylsulfanyl-2-[(2,4,5-trichlorophenyl)methoxy]propyl]imidazole?
1-[3-butylsulfanyl-2-[(2,4,5-trichlorophenyl)methoxy]propyl]imidazole has a molecular weight of 407.79 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-butylsulfanyl-2-[(2,4,5-trichlorophenyl)methoxy]propyl]imidazole is sourced from PubChem (CID 54303602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).