1-[5-[[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]disulfanyl]-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole

C22H18F6N6S2 — CID 51030104

IUPAC1-[5-[[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]disulfanyl]-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
SMILESCc1cc(C)c(-n2cnc(C(F)(F)F)n2)cc1SSc1cc(-n2cnc(C(F)(F)F)n2)c(C)cc1C
InChIInChI=1S/C22H18F6N6S2/c1-11-5-13(3)17(7-15(11)33-9-29-19(31-33)21(23,24)25)35-36-18-8-16(12(2)6-14(18)4)34-10-30-20(32-34)22(26,27)28/h5-10H,1-4H3
InChIKeyXUIJIDIBDQWCKF-UHFFFAOYSA-N
MW544.55 g/mol
LogP6.92
Rot. Bonds5

About 1-[5-[[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]disulfanyl]-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole

1-[5-[[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]disulfanyl]-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 51030104) has the molecular formula C22H18F6N6S2 and a molecular weight of 544.55 g/mol. Its IUPAC name is 1-[5-[[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]disulfanyl]-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-[5-[[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]disulfanyl]-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID51030104
Molecular FormulaC22H18F6N6S2
Molecular Weight544.55 g/mol
Exact Mass544.09
IUPAC Name1-[5-[[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]disulfanyl]-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
SMILESCc1cc(C)c(-n2cnc(C(F)(F)F)n2)cc1SSc1cc(-n2cnc(C(F)(F)F)n2)c(C)cc1C
InChIInChI=1S/C22H18F6N6S2/c1-11-5-13(3)17(7-15(11)33-9-29-19(31-33)21(23,24)25)35-36-18-8-16(12(2)6-14(18)4)34-10-30-20(32-34)22(26,27)28/h5-10H,1-4H3
InChIKeyXUIJIDIBDQWCKF-UHFFFAOYSA-N
XLogP6.92
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.55
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 1-[5-[[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]disulfanyl]-2,4-dimethylphenyl]-3-(trifluoromethyl)-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

Related Compounds

1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 51029918
1-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 58173239
1-[5-(3-chloro-2,2,3,3-tetrafluoropropyl)sulfanyl-2,4-dimethylphenyl]-3-(1,1,2,2,2-pentafluoroethyl)-1,2,4-triazole
CID 50991084
1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole;2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
CID 160717896
3-(difluoromethyl)-1-[2,4-dimethyl-5-(2,2,3,3,3-pentafluoropropylsulfanyl)phenyl]-1,2,4-triazole
CID 58152679
1-[2-fluoro-4-methyl-5-[(S)-2,2,2-trifluoroethylsulfinyl]phenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 88989974
1-[2-fluoro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 51030011
2,4-di(propan-2-yl)-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
CID 87455467
2-[5-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2,4-dimethylphenyl]sulfanylacetonitrile
CID 58152697
ethyl 2,6-diamino-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine-3-carboxylate
CID 174219275
4-[[3-tert-butyl-4-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrazol-1-yl]methyl]-2-methylaniline
CID 58370439
2-ethyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
CID 87455382

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]disulfanyl]-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-[5-[[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]disulfanyl]-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole (CID 51030104) is 1-[5-[[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]disulfanyl]-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-[5-[[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]disulfanyl]-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-[5-[[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]disulfanyl]-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole is Cc1cc(C)c(-n2cnc(C(F)(F)F)n2)cc1SSc1cc(-n2cnc(C(F)(F)F)n2)c(C)cc1C.
What is the InChIKey of 1-[5-[[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]disulfanyl]-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is XUIJIDIBDQWCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N6S2/c1-11-5-13(3)17(7-15(11)33-9-29-19(31-33)21(23,24)25)35-36-18-8-16(12(2)6-14(18)4)34-10-30-20(32-34)22(26,27)28/h5-10H,1-4H3.
What are the key properties of 1-[5-[[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]disulfanyl]-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole?
1-[5-[[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]disulfanyl]-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 544.55 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]disulfanyl]-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 51030104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).