3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-phenyl-1,2,4-triazole

C20H14Cl2F3N5S — CID 141464504

IUPAC3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-phenyl-1,2,4-triazole
SMILESCn1cc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)n2-c2ccccc2)c(C(F)(F)F)n1
InChIInChI=1S/C20H14Cl2F3N5S/c1-29-10-14(17(28-29)20(23,24)25)18-26-27-19(30(18)13-5-3-2-4-6-13)31-11-12-7-8-15(21)16(22)9-12/h2-10H,11H2,1H3
InChIKeyCIRYHONWGKTXCC-UHFFFAOYSA-N
MW484.33 g/mol
LogP6.29
Rot. Bonds5

About 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-phenyl-1,2,4-triazole

3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-phenyl-1,2,4-triazole (PubChem CID 141464504) has the molecular formula C20H14Cl2F3N5S and a molecular weight of 484.33 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-phenyl-1,2,4-triazole
PubChem CID141464504
Molecular FormulaC20H14Cl2F3N5S
Molecular Weight484.33 g/mol
Exact Mass483.03
IUPAC Name3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-phenyl-1,2,4-triazole
SMILESCn1cc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)n2-c2ccccc2)c(C(F)(F)F)n1
InChIInChI=1S/C20H14Cl2F3N5S/c1-29-10-14(17(28-29)20(23,24)25)18-26-27-19(30(18)13-5-3-2-4-6-13)31-11-12-7-8-15(21)16(22)9-12/h2-10H,11H2,1H3
InChIKeyCIRYHONWGKTXCC-UHFFFAOYSA-N
XLogP6.29
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.33
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-phenyl-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-phenyl-1,2,4-triazole (CID 141464504) is 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-phenyl-1,2,4-triazole is Cn1cc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)n2-c2ccccc2)c(C(F)(F)F)n1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-phenyl-1,2,4-triazole?
The InChIKey is CIRYHONWGKTXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F3N5S/c1-29-10-14(17(28-29)20(23,24)25)18-26-27-19(30(18)13-5-3-2-4-6-13)31-11-12-7-8-15(21)16(22)9-12/h2-10H,11H2,1H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-phenyl-1,2,4-triazole?
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-phenyl-1,2,4-triazole has a molecular weight of 484.33 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 141464504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).