3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole

C21H23Cl2N3OS — CID 17302257

IUPAC3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(OCC(C)C)cc1
InChIInChI=1S/C21H23Cl2N3OS/c1-4-26-20(16-6-8-17(9-7-16)27-12-14(2)3)24-25-21(26)28-13-15-5-10-18(22)19(23)11-15/h5-11,14H,4,12-13H2,1-3H3
InChIKeyIVAVNCYVHIJEQJ-UHFFFAOYSA-N
MW436.41 g/mol
LogP6.60
Rot. Bonds8

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

3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole (PubChem CID 17302257) has the molecular formula C21H23Cl2N3OS and a molecular weight of 436.41 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole
PubChem CID17302257
Molecular FormulaC21H23Cl2N3OS
Molecular Weight436.41 g/mol
Exact Mass435.09
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole
SMILESCCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(OCC(C)C)cc1
InChIInChI=1S/C21H23Cl2N3OS/c1-4-26-20(16-6-8-17(9-7-16)27-12-14(2)3)24-25-21(26)28-13-15-5-10-18(22)19(23)11-15/h5-11,14H,4,12-13H2,1-3H3
InChIKeyIVAVNCYVHIJEQJ-UHFFFAOYSA-N
XLogP6.60
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.41
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(4-methylphenyl)-1,2,4-triazole
CID 2039161
4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 21371512
2-[[4-ethyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 19733028
3-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 17383820
3-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 17269496
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazole
CID 19732250
N-(2,3-dichlorophenyl)-2-[[4-ethyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19732986
3-(5-chlorothiophen-2-yl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 57475370
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-methyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole
CID 19732833
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole
CID 19642863
N-(2,5-dimethylphenyl)-2-[[4-ethyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19732992
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 3881019

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole (CID 17302257) is 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole is CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(OCC(C)C)cc1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole?
The InChIKey is IVAVNCYVHIJEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3OS/c1-4-26-20(16-6-8-17(9-7-16)27-12-14(2)3)24-25-21(26)28-13-15-5-10-18(22)19(23)11-15/h5-11,14H,4,12-13H2,1-3H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole?
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole has a molecular weight of 436.41 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[4-(2-methylpropoxy)phenyl]-1,2,4-triazole is sourced from PubChem (CID 17302257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).