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

C21H23Cl2N3OS — CID 5126743

IUPAC3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazole
SMILESCCn1c(CCCc2ccc(OC)cc2)nnc1SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H23Cl2N3OS/c1-3-26-20(6-4-5-15-7-11-18(27-2)12-8-15)24-25-21(26)28-14-16-9-10-17(22)13-19(16)23/h7-13H,3-6,14H2,1-2H3
InChIKeyFXZFVQUALHORRE-UHFFFAOYSA-N
MW436.41 g/mol
LogP6.08
Rot. Bonds9

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

3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazole (PubChem CID 5126743) has the molecular formula C21H23Cl2N3OS and a molecular weight of 436.41 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazole
PubChem CID5126743
Molecular FormulaC21H23Cl2N3OS
Molecular Weight436.41 g/mol
Exact Mass435.09
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazole
SMILESCCn1c(CCCc2ccc(OC)cc2)nnc1SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H23Cl2N3OS/c1-3-26-20(6-4-5-15-7-11-18(27-2)12-8-15)24-25-21(26)28-14-16-9-10-17(22)13-19(16)23/h7-13H,3-6,14H2,1-2H3
InChIKeyFXZFVQUALHORRE-UHFFFAOYSA-N
XLogP6.08
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.41
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4036437
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 4987091
3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 17383765
3-[(4-chlorophenyl)methylsulfanylmethyl]-5-[(2,5-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 3779445
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-[1-(4-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 43883843
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 3896541
6-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-1,3-diazinane-2,4-dione
CID 78314014
2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N-phenylacetamide
CID 126333000
3-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 27624090
3-[3-(4-chloro-2-methylphenoxy)propyl]-4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17302730
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(5-methylthiophen-2-yl)-1,2,4-triazole
CID 57475369
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-[(4-chloro-2-methylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 17302431

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazole?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazole (CID 5126743) is 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazole?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazole is CCn1c(CCCc2ccc(OC)cc2)nnc1SCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazole?
The InChIKey is FXZFVQUALHORRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3OS/c1-3-26-20(6-4-5-15-7-11-18(27-2)12-8-15)24-25-21(26)28-14-16-9-10-17(22)13-19(16)23/h7-13H,3-6,14H2,1-2H3.
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazole?
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazole has a molecular weight of 436.41 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[3-(4-methoxyphenyl)propyl]-1,2,4-triazole is sourced from PubChem (CID 5126743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).