3-(4-chlorophenyl)-4-(2-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole

C23H17ClF3N3S — CID 2360366

IUPAC3-(4-chlorophenyl)-4-(2-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCc1ccccc1-n1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClF3N3S/c1-15-5-2-3-8-20(15)30-21(17-9-11-19(24)12-10-17)28-29-22(30)31-14-16-6-4-7-18(13-16)23(25,26)27/h2-13H,14H2,1H3
InChIKeyLAWGLRMFBUUVMC-UHFFFAOYSA-N
MW459.92 g/mol
LogP7.21
Rot. Bonds5

About 3-(4-chlorophenyl)-4-(2-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole

3-(4-chlorophenyl)-4-(2-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (PubChem CID 2360366) has the molecular formula C23H17ClF3N3S and a molecular weight of 459.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(2-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(2-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
PubChem CID2360366
Molecular FormulaC23H17ClF3N3S
Molecular Weight459.92 g/mol
Exact Mass459.08
IUPAC Name3-(4-chlorophenyl)-4-(2-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
SMILESCc1ccccc1-n1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C23H17ClF3N3S/c1-15-5-2-3-8-20(15)30-21(17-9-11-19(24)12-10-17)28-29-22(30)31-14-16-6-4-7-18(13-16)23(25,26)27/h2-13H,14H2,1H3
InChIKeyLAWGLRMFBUUVMC-UHFFFAOYSA-N
XLogP7.21
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.92
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 7846280
4-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2416712
2-chloro-5-[[5-(4-chlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 18268699
3-[(4-chlorophenyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-1,2,4-triazole
CID 24718554
4-[4-(4-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1272978
2-chloro-5-[5-[(4-chlorophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine
CID 2781960
4-(2-fluorophenyl)-3-(furan-2-yl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 42793972
3-(2-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 2392049
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazole
CID 126111221
3-(4-methylphenyl)-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 19730256
4-ethyl-3-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17383049
4-[4-(2-methylphenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 2595332

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(2-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 3-(4-chlorophenyl)-4-(2-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole (CID 2360366) is 3-(4-chlorophenyl)-4-(2-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(2-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 3-(4-chlorophenyl)-4-(2-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is Cc1ccccc1-n1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(2-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is LAWGLRMFBUUVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3S/c1-15-5-2-3-8-20(15)30-21(17-9-11-19(24)12-10-17)28-29-22(30)31-14-16-6-4-7-18(13-16)23(25,26)27/h2-13H,14H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-4-(2-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole?
3-(4-chlorophenyl)-4-(2-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 459.92 g/mol, XLogP of 7.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(2-methylphenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 2360366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).