3-[(2,6-dimethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole

C24H22FN3OS — CID 18287203

IUPAC3-[(2,6-dimethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESCc1cccc(C)c1OCc1nnc(SCc2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C24H22FN3OS/c1-17-7-6-8-18(2)23(17)29-15-22-26-27-24(28(22)21-9-4-3-5-10-21)30-16-19-11-13-20(25)14-12-19/h3-14H,15-16H2,1-2H3
InChIKeyCVFIBAXGQHVCHB-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.89
Rot. Bonds7

About 3-[(2,6-dimethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole

3-[(2,6-dimethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (PubChem CID 18287203) has the molecular formula C24H22FN3OS and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-[(2,6-dimethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,6-dimethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
PubChem CID18287203
Molecular FormulaC24H22FN3OS
Molecular Weight419.53 g/mol
Exact Mass419.15
IUPAC Name3-[(2,6-dimethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
SMILESCc1cccc(C)c1OCc1nnc(SCc2ccc(F)cc2)n1-c1ccccc1
InChIInChI=1S/C24H22FN3OS/c1-17-7-6-8-18(2)23(17)29-15-22-26-27-24(28(22)21-9-4-3-5-10-21)30-16-19-11-13-20(25)14-12-19/h3-14H,15-16H2,1-2H3
InChIKeyCVFIBAXGQHVCHB-UHFFFAOYSA-N
XLogP5.89
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 17136942
3-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 25345907
methyl 2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40568292
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 40568287
3-[(2-chlorophenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 18230211
N-benzyl-2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4853259
3-[(3-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 42802007
2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1154740
3-benzylsulfanyl-5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazole
CID 18284726
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 28697025
N-[2-(4-fluorophenyl)ethyl]-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37284662
3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
CID 23407850

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(2,6-dimethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole (CID 18287203) is 3-[(2,6-dimethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2,6-dimethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(2,6-dimethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is Cc1cccc(C)c1OCc1nnc(SCc2ccc(F)cc2)n1-c1ccccc1.
What is the InChIKey of 3-[(2,6-dimethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
The InChIKey is CVFIBAXGQHVCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3OS/c1-17-7-6-8-18(2)23(17)29-15-22-26-27-24(28(22)21-9-4-3-5-10-21)30-16-19-11-13-20(25)14-12-19/h3-14H,15-16H2,1-2H3.
What are the key properties of 3-[(2,6-dimethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole?
3-[(2,6-dimethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole has a molecular weight of 419.53 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 18287203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).