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

C12H13Cl2N3S — CID 17374413

IUPAC3-[(3,4-dichlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole
SMILESCCc1nnc(SCc2ccc(Cl)c(Cl)c2)n1C
InChIInChI=1S/C12H13Cl2N3S/c1-3-11-15-16-12(17(11)2)18-7-8-4-5-9(13)10(14)6-8/h4-6H,3,7H2,1-2H3
InChIKeyJTRCPELXTNEMCN-UHFFFAOYSA-N
MW302.23 g/mol
LogP3.98
Rot. Bonds4

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

3-[(3,4-dichlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole (PubChem CID 17374413) has the molecular formula C12H13Cl2N3S and a molecular weight of 302.23 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole
PubChem CID17374413
Molecular FormulaC12H13Cl2N3S
Molecular Weight302.23 g/mol
Exact Mass301.02
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole
SMILESCCc1nnc(SCc2ccc(Cl)c(Cl)c2)n1C
InChIInChI=1S/C12H13Cl2N3S/c1-3-11-15-16-12(17(11)2)18-7-8-4-5-9(13)10(14)6-8/h4-6H,3,7H2,1-2H3
InChIKeyJTRCPELXTNEMCN-UHFFFAOYSA-N
XLogP3.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-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

4-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 2214300
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazole
CID 17304643
3-[(4-bromophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 21166541
[5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 103038218
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(1R)-1-(4-ethylphenoxy)ethyl]-4-methyl-1,2,4-triazole
CID 27525770
3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19633814
3-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19716313
3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 17302704
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 936750
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-phenylethyl)-1,2,4-triazole
CID 17303011
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazole
CID 19730885
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-methyl-4-propan-2-yl-1,2,4-triazole
CID 19716025

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole (CID 17374413) is 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole is CCc1nnc(SCc2ccc(Cl)c(Cl)c2)n1C.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole?
The InChIKey is JTRCPELXTNEMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3S/c1-3-11-15-16-12(17(11)2)18-7-8-4-5-9(13)10(14)6-8/h4-6H,3,7H2,1-2H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole?
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole has a molecular weight of 302.23 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole is sourced from PubChem (CID 17374413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).