N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide

C23H16Cl2F2N4OS — CID 42746427

IUPACN-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
SMILESO=C(NCc1nnc(SCc2ccc(F)cc2)n1-c1ccc(Cl)cc1Cl)c1ccccc1F
InChIInChI=1S/C23H16Cl2F2N4OS/c24-15-7-10-20(18(25)11-15)31-21(12-28-22(32)17-3-1-2-4-19(17)27)29-30-23(31)33-13-14-5-8-16(26)9-6-14/h1-11H,12-13H2,(H,28,32)
InChIKeyVMVKQKSVSNPDAE-UHFFFAOYSA-N
MW505.38 g/mol
LogP6.07
Rot. Bonds7

About N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide

N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide (PubChem CID 42746427) has the molecular formula C23H16Cl2F2N4OS and a molecular weight of 505.38 g/mol. Its IUPAC name is N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
PubChem CID42746427
Molecular FormulaC23H16Cl2F2N4OS
Molecular Weight505.38 g/mol
Exact Mass504.04
IUPAC NameN-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
SMILESO=C(NCc1nnc(SCc2ccc(F)cc2)n1-c1ccc(Cl)cc1Cl)c1ccccc1F
InChIInChI=1S/C23H16Cl2F2N4OS/c24-15-7-10-20(18(25)11-15)31-21(12-28-22(32)17-3-1-2-4-19(17)27)29-30-23(31)33-13-14-5-8-16(26)9-6-14/h1-11H,12-13H2,(H,28,32)
InChIKeyVMVKQKSVSNPDAE-UHFFFAOYSA-N
XLogP6.07
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.38
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 42746472
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,4-dichlorobenzamide
CID 42746354
2-bromo-N-[[4-(2,5-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3928213
N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 5178265
N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 42746406
4-butyl-N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 4013370
N-[[4-(5-chloro-2-methylphenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 42746574
1-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2,6-dimethylphenyl)urea
CID 42746934
1-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-(2-methoxyphenyl)urea
CID 42746935
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-chlorobenzamide
CID 4221791
N-[[4-(2,4-dichlorophenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 4041434
N-[[5-benzylsulfanyl-4-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]-2,2-dimethylpropanamide
CID 42746351

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The IUPAC name of N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide (CID 42746427) is N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide is O=C(NCc1nnc(SCc2ccc(F)cc2)n1-c1ccc(Cl)cc1Cl)c1ccccc1F.
What is the InChIKey of N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
The InChIKey is VMVKQKSVSNPDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F2N4OS/c24-15-7-10-20(18(25)11-15)31-21(12-28-22(32)17-3-1-2-4-19(17)27)29-30-23(31)33-13-14-5-8-16(26)9-6-14/h1-11H,12-13H2,(H,28,32).
What are the key properties of N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide?
N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide has a molecular weight of 505.38 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 42746427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).