N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline

C23H17Cl2F3N4S — CID 3135893

IUPACN-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cccc(NCc2nnc(SCc3ccc(Cl)cc3Cl)n2-c2ccccc2)c1
InChIInChI=1S/C23H17Cl2F3N4S/c24-17-10-9-15(20(25)12-17)14-33-22-31-30-21(32(22)19-7-2-1-3-8-19)13-29-18-6-4-5-16(11-18)23(26,27)28/h1-12,29H,13-14H2
InChIKeyDVIXZEAGJPXKBQ-UHFFFAOYSA-N
MW509.38 g/mol
LogP7.50
Rot. Bonds7

About N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline

N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline (PubChem CID 3135893) has the molecular formula C23H17Cl2F3N4S and a molecular weight of 509.38 g/mol. Its IUPAC name is N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline
PubChem CID3135893
Molecular FormulaC23H17Cl2F3N4S
Molecular Weight509.38 g/mol
Exact Mass508.05
IUPAC NameN-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cccc(NCc2nnc(SCc3ccc(Cl)cc3Cl)n2-c2ccccc2)c1
InChIInChI=1S/C23H17Cl2F3N4S/c24-17-10-9-15(20(25)12-17)14-33-22-31-30-21(32(22)19-7-2-1-3-8-19)13-29-18-6-4-5-16(11-18)23(26,27)28/h1-12,29H,13-14H2
InChIKeyDVIXZEAGJPXKBQ-UHFFFAOYSA-N
XLogP7.50
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.38
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-methylaniline
CID 3166192
3-benzyl-4-(4-chlorophenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazole
CID 126114630
2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1136030
2,4-dichloro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44914028
2-[[5-[[2-chloro-5-(trifluoromethyl)anilino]methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1164342
2-[[4-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)anilino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 3167420
N-benzyl-2-[[5-[(3-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1143065
4-bromo-N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]aniline
CID 3133324
2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-(2,4-dichlorophenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 4651774
2-[[4-(4-chlorophenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2028490
5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide
CID 3968296
2-[(2,4-dichlorophenyl)methylsulfanyl]-1-phenylbenzimidazole
CID 4257609

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline (CID 3135893) is N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline is FC(F)(F)c1cccc(NCc2nnc(SCc3ccc(Cl)cc3Cl)n2-c2ccccc2)c1.
What is the InChIKey of N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline?
The InChIKey is DVIXZEAGJPXKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F3N4S/c24-17-10-9-15(20(25)12-17)14-33-22-31-30-21(32(22)19-7-2-1-3-8-19)13-29-18-6-4-5-16(11-18)23(26,27)28/h1-12,29H,13-14H2.
What are the key properties of N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline?
N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline has a molecular weight of 509.38 g/mol, XLogP of 7.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 3135893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).