2-chloro-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)aniline

C24H19Cl2F3N4OS — CID 3167444

IUPAC2-chloro-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)aniline
SMILESCOc1ccc(-n2c(CNc3cc(C(F)(F)F)ccc3Cl)nnc2SCc2ccccc2Cl)cc1
InChIInChI=1S/C24H19Cl2F3N4OS/c1-34-18-9-7-17(8-10-18)33-22(13-30-21-12-16(24(27,28)29)6-11-20(21)26)31-32-23(33)35-14-15-4-2-3-5-19(15)25/h2-12,30H,13-14H2,1H3
InChIKeyXFONODDGUPXWNB-UHFFFAOYSA-N
MW539.41 g/mol
LogP7.51
Rot. Bonds8

About 2-chloro-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)aniline

2-chloro-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)aniline (PubChem CID 3167444) has the molecular formula C24H19Cl2F3N4OS and a molecular weight of 539.41 g/mol. Its IUPAC name is 2-chloro-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)aniline
PubChem CID3167444
Molecular FormulaC24H19Cl2F3N4OS
Molecular Weight539.41 g/mol
Exact Mass538.06
IUPAC Name2-chloro-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)aniline
SMILESCOc1ccc(-n2c(CNc3cc(C(F)(F)F)ccc3Cl)nnc2SCc2ccccc2Cl)cc1
InChIInChI=1S/C24H19Cl2F3N4OS/c1-34-18-9-7-17(8-10-18)33-22(13-30-21-12-16(24(27,28)29)6-11-20(21)26)31-32-23(33)35-14-15-4-2-3-5-19(15)25/h2-12,30H,13-14H2,1H3
InChIKeyXFONODDGUPXWNB-UHFFFAOYSA-N
XLogP7.51
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.41
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-Benzylsulfanyl-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylmethyl]-p-tolyl-amine
CID 1170366
[5-Benzylsulfanyl-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylmethyl]-(4-methoxy-phenyl)-amine
CID 1170397
[5-(2-Chloro-benzylsulfanyl)-4-phenyl-4H-[1,2,4]triazol-3-ylmethyl]-(4-ethoxy-phenyl)-amine
CID 3138232
N-(2-chloro-5-(trifluoromethyl)phenyl)-2-((5-((2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 4150586
4-methoxy-N-[[4-(4-methylphenyl)-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methyl]aniline
CID 1170391
N-[[5-[(4-chlorophenyl)methylthio]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-ethoxyaniline
CID 3135909
N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-methoxyaniline
CID 3166191
1-(4-Chlorophenyl)-2-({5-[(4-methoxyanilino)methyl]-4-phenyl-4H-1,2,4-triazol-3-YL}sulfanyl)ethanone
CID 3719769
N-(2-chloro-5-(trifluoromethyl)phenyl)-2-((5-((2-phenoxyacetamido)methyl)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 4345745
N-(2-chloro-5-(trifluoromethyl)phenyl)-2-((7-(4-methoxyphenyl)-6,7-dihydro-5H-imidazo[2,1-c][1,2,4]triazol-3-yl)thio)acetamide
CID 27443442
3-[3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 178296750
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-{[5-(phenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2206525

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)aniline (CID 3167444) is 2-chloro-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)aniline is COc1ccc(-n2c(CNc3cc(C(F)(F)F)ccc3Cl)nnc2SCc2ccccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)aniline?
The InChIKey is XFONODDGUPXWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F3N4OS/c1-34-18-9-7-17(8-10-18)33-22(13-30-21-12-16(24(27,28)29)6-11-20(21)26)31-32-23(33)35-14-15-4-2-3-5-19(15)25/h2-12,30H,13-14H2,1H3.
What are the key properties of 2-chloro-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)aniline?
2-chloro-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)aniline has a molecular weight of 539.41 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 3167444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).