3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole

C24H21ClFN3OS — CID 2482236

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(OCc2nnc(SCc3c(F)cccc3Cl)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H21ClFN3OS/c1-16-6-10-18(11-7-16)29-23(14-30-19-12-8-17(2)9-13-19)27-28-24(29)31-15-20-21(25)4-3-5-22(20)26/h3-13H,14-15H2,1-2H3
InChIKeyXLBQLVJZBCBDMI-UHFFFAOYSA-N
MW453.97 g/mol
LogP6.55
Rot. Bonds7

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole (PubChem CID 2482236) has the molecular formula C24H21ClFN3OS and a molecular weight of 453.97 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole
PubChem CID2482236
Molecular FormulaC24H21ClFN3OS
Molecular Weight453.97 g/mol
Exact Mass453.11
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(OCc2nnc(SCc3c(F)cccc3Cl)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C24H21ClFN3OS/c1-16-6-10-18(11-7-16)29-23(14-30-19-12-8-17(2)9-13-19)27-28-24(29)31-15-20-21(25)4-3-5-22(20)26/h3-13H,14-15H2,1-2H3
InChIKeyXLBQLVJZBCBDMI-UHFFFAOYSA-N
XLogP6.55
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.97
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazole
CID 4237045
3-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 5225945
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
CID 23407841
3-[(4-chlorophenoxy)methyl]-5-[(2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2060557
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazole
CID 42799257
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799445
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 17384024
5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(4-methylphenyl)tetrazole
CID 2615946
1-(4-chlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2037670
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazole
CID 17307681
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-4-amine
CID 39536094
3-[(2-chlorophenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 18230211

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole (CID 2482236) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole is Cc1ccc(OCc2nnc(SCc3c(F)cccc3Cl)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole?
The InChIKey is XLBQLVJZBCBDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3OS/c1-16-6-10-18(11-7-16)29-23(14-30-19-12-8-17(2)9-13-19)27-28-24(29)31-15-20-21(25)4-3-5-22(20)26/h3-13H,14-15H2,1-2H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole has a molecular weight of 453.97 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 2482236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).