3-(2-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(2,5-dimethylphenyl)-1,2,4-triazole

C21H18ClF2N5S — CID 24561994

IUPAC3-(2-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(2,5-dimethylphenyl)-1,2,4-triazole
SMILESCc1ccc(C)c(-n2c(SCc3nccn3C(F)F)nnc2-c2ccccc2Cl)c1
InChIInChI=1S/C21H18ClF2N5S/c1-13-7-8-14(2)17(11-13)29-19(15-5-3-4-6-16(15)22)26-27-21(29)30-12-18-25-9-10-28(18)20(23)24/h3-11,20H,12H2,1-2H3
InChIKeyLYUJXZNTARHRBH-UHFFFAOYSA-N
MW445.93 g/mol
LogP6.09
Rot. Bonds6

About 3-(2-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(2,5-dimethylphenyl)-1,2,4-triazole

3-(2-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(2,5-dimethylphenyl)-1,2,4-triazole (PubChem CID 24561994) has the molecular formula C21H18ClF2N5S and a molecular weight of 445.93 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(2,5-dimethylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(2,5-dimethylphenyl)-1,2,4-triazole
PubChem CID24561994
Molecular FormulaC21H18ClF2N5S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC Name3-(2-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(2,5-dimethylphenyl)-1,2,4-triazole
SMILESCc1ccc(C)c(-n2c(SCc3nccn3C(F)F)nnc2-c2ccccc2Cl)c1
InChIInChI=1S/C21H18ClF2N5S/c1-13-7-8-14(2)17(11-13)29-19(15-5-3-4-6-16(15)22)26-27-21(29)30-12-18-25-9-10-28(18)20(23)24/h3-11,20H,12H2,1-2H3
InChIKeyLYUJXZNTARHRBH-UHFFFAOYSA-N
XLogP6.09
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.93
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(2,5-dimethylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 38867739
3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
CID 24562137
N-[4-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 42985287
2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 16508895
2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42970635
3-[(2-chlorophenoxy)methyl]-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 24562153
N-(2-chloro-4-fluorophenyl)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16508908
5-[(1R)-1-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 52558447
2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16508928
2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-methylaniline
CID 79142305
(2S)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2379839
(2S)-2-[[5-(2-chlorophenyl)-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 40799770

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(2,5-dimethylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(2-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(2,5-dimethylphenyl)-1,2,4-triazole (CID 24561994) is 3-(2-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(2,5-dimethylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(2-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(2,5-dimethylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(2-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(2,5-dimethylphenyl)-1,2,4-triazole is Cc1ccc(C)c(-n2c(SCc3nccn3C(F)F)nnc2-c2ccccc2Cl)c1.
What is the InChIKey of 3-(2-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(2,5-dimethylphenyl)-1,2,4-triazole?
The InChIKey is LYUJXZNTARHRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N5S/c1-13-7-8-14(2)17(11-13)29-19(15-5-3-4-6-16(15)22)26-27-21(29)30-12-18-25-9-10-28(18)20(23)24/h3-11,20H,12H2,1-2H3.
What are the key properties of 3-(2-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(2,5-dimethylphenyl)-1,2,4-triazole?
3-(2-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(2,5-dimethylphenyl)-1,2,4-triazole has a molecular weight of 445.93 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(2,5-dimethylphenyl)-1,2,4-triazole is sourced from PubChem (CID 24561994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).