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

C20H16ClF2N5S — CID 24562137

IUPAC3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2c(SCc3nccn3C(F)F)nnc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H16ClF2N5S/c1-13-2-8-16(9-3-13)28-18(14-4-6-15(21)7-5-14)25-26-20(28)29-12-17-24-10-11-27(17)19(22)23/h2-11,19H,12H2,1H3
InChIKeyHBNGJGXZIMBLGK-UHFFFAOYSA-N
MW431.90 g/mol
LogP5.78
Rot. Bonds6

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

3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole (PubChem CID 24562137) has the molecular formula C20H16ClF2N5S and a molecular weight of 431.90 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
PubChem CID24562137
Molecular FormulaC20H16ClF2N5S
Molecular Weight431.90 g/mol
Exact Mass431.08
IUPAC Name3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(-n2c(SCc3nccn3C(F)F)nnc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H16ClF2N5S/c1-13-2-8-16(9-3-13)28-18(14-4-6-15(21)7-5-14)25-26-20(28)29-12-17-24-10-11-27(17)19(22)23/h2-11,19H,12H2,1H3
InChIKeyHBNGJGXZIMBLGK-UHFFFAOYSA-N
XLogP5.78
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.90
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole with MolForge

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Related Compounds

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 2109756
3-(2-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(2,5-dimethylphenyl)-1,2,4-triazole
CID 24561994
3-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazole
CID 24562143
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(4-ethylphenyl)-1,2,4-triazole
CID 126109136
3,4-bis(4-chlorophenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 126107211
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 4017321
3-(4-chlorophenyl)-4-(4-methylphenyl)-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole
CID 126101306
3-[(2-chlorophenoxy)methyl]-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 24562153
2-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 5238166
4-(4-chlorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 126111948
3-(4-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazole
CID 126090844
4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 1272969

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole (CID 24562137) is 3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole is Cc1ccc(-n2c(SCc3nccn3C(F)F)nnc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole?
The InChIKey is HBNGJGXZIMBLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N5S/c1-13-2-8-16(9-3-13)28-18(14-4-6-15(21)7-5-14)25-26-20(28)29-12-17-24-10-11-27(17)19(22)23/h2-11,19H,12H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole?
3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole has a molecular weight of 431.90 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 24562137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).