3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline

C18H19ClN4S — CID 17380677

IUPAC3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(-c2nnc(SCc3cccc(Cl)c3)n2C)c1
InChIInChI=1S/C18H19ClN4S/c1-22(2)16-9-5-7-14(11-16)17-20-21-18(23(17)3)24-12-13-6-4-8-15(19)10-13/h4-11H,12H2,1-3H3
InChIKeyPHUVSDNBIJMZPS-UHFFFAOYSA-N
MW358.90 g/mol
LogP4.49
Rot. Bonds5

About 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline

3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline (PubChem CID 17380677) has the molecular formula C18H19ClN4S and a molecular weight of 358.90 g/mol. Its IUPAC name is 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
PubChem CID17380677
Molecular FormulaC18H19ClN4S
Molecular Weight358.90 g/mol
Exact Mass358.10
IUPAC Name3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(-c2nnc(SCc3cccc(Cl)c3)n2C)c1
InChIInChI=1S/C18H19ClN4S/c1-22(2)16-9-5-7-14(11-16)17-20-21-18(23(17)3)24-12-13-6-4-8-15(19)10-13/h4-11H,12H2,1-3H3
InChIKeyPHUVSDNBIJMZPS-UHFFFAOYSA-N
XLogP4.49
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.90
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline 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-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole
CID 2103565
4-methyl-3-[[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 4003653
3-[(3-chlorophenyl)methylsulfanyl]-5-(4-cyclopentyloxyphenyl)-4-methyl-1,2,4-triazole
CID 17383763
3-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 17383820
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
CID 134065498
3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 17382752
3-(2-chlorophenyl)-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 2040030
4-[[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylbutanamide
CID 99824894
3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 938114
3-(3,4-dimethoxyphenyl)-4-methyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 17301777
N,N-dimethyl-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide
CID 112778223
3-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-5-(3-methylphenyl)-1,2,4-triazole
CID 16541076

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
The IUPAC name of 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline (CID 17380677) is 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline.
What is the SMILES notation for 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
The canonical SMILES for 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline is CN(C)c1cccc(-c2nnc(SCc3cccc(Cl)c3)n2C)c1.
What is the InChIKey of 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
The InChIKey is PHUVSDNBIJMZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4S/c1-22(2)16-9-5-7-14(11-16)17-20-21-18(23(17)3)24-12-13-6-4-8-15(19)10-13/h4-11H,12H2,1-3H3.
What are the key properties of 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline has a molecular weight of 358.90 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline is sourced from PubChem (CID 17380677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).