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

C18H19FN4S — CID 17384096

IUPAC4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nnc(SCc3ccc(F)cc3)n2C)cc1
InChIInChI=1S/C18H19FN4S/c1-22(2)16-10-6-14(7-11-16)17-20-21-18(23(17)3)24-12-13-4-8-15(19)9-5-13/h4-11H,12H2,1-3H3
InChIKeyXLAHVQMNWHNQHX-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.98
Rot. Bonds5

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

4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline (PubChem CID 17384096) has the molecular formula C18H19FN4S and a molecular weight of 342.44 g/mol. Its IUPAC name is 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
PubChem CID17384096
Molecular FormulaC18H19FN4S
Molecular Weight342.44 g/mol
Exact Mass342.13
IUPAC Name4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nnc(SCc3ccc(F)cc3)n2C)cc1
InChIInChI=1S/C18H19FN4S/c1-22(2)16-10-6-14(7-11-16)17-20-21-18(23(17)3)24-12-13-4-8-15(19)9-5-13/h4-11H,12H2,1-3H3
InChIKeyXLAHVQMNWHNQHX-UHFFFAOYSA-N
XLogP3.98
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19729076
2-[4-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]propanoic acid
CID 175428005
3-[(3-chlorophenyl)methylsulfanyl]-5-(4-fluorophenyl)-4-methyl-1,2,4-triazole
CID 2103565
4-[4-methyl-5-[[4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1150565
[4-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol
CID 110005053
3-(4-chlorophenyl)-4-methyl-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,2,4-triazole
CID 7210417
5-[4-(dimethylamino)phenyl]-N-(4-fluorophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine
CID 143268175
4-methyl-3-[(4-methylsulfanylphenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 7895696
4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 3228104
2-[[5-[4-(dimethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 17264813
3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 17382752
5-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 110922476

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline (CID 17384096) is 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2nnc(SCc3ccc(F)cc3)n2C)cc1.
What is the InChIKey of 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
The InChIKey is XLAHVQMNWHNQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4S/c1-22(2)16-10-6-14(7-11-16)17-20-21-18(23(17)3)24-12-13-4-8-15(19)9-5-13/h4-11H,12H2,1-3H3.
What are the key properties of 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline?
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline has a molecular weight of 342.44 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline is sourced from PubChem (CID 17384096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).