N-[4-[4-benzyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]-2,4-dichlorobenzamide

C30H22Cl2FN5O2S — CID 5135149

IUPACN-[4-[4-benzyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]-2,4-dichlorobenzamide
SMILESO=C(CSc1nnc(-c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)n1Cc1ccccc1)Nc1ccccc1F
InChIInChI=1S/C30H22Cl2FN5O2S/c31-21-12-15-23(24(32)16-21)29(40)34-22-13-10-20(11-14-22)28-36-37-30(38(28)17-19-6-2-1-3-7-19)41-18-27(39)35-26-9-5-4-8-25(26)33/h1-16H,17-18H2,(H,34,40)(H,35,39)
InChIKeyAOPIEBHCKKOVQU-UHFFFAOYSA-N
MW606.51 g/mol
LogP7.42
Rot. Bonds9

About N-[4-[4-benzyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]-2,4-dichlorobenzamide

N-[4-[4-benzyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]-2,4-dichlorobenzamide (PubChem CID 5135149) has the molecular formula C30H22Cl2FN5O2S and a molecular weight of 606.51 g/mol. Its IUPAC name is N-[4-[4-benzyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[4-[4-benzyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]-2,4-dichlorobenzamide
PubChem CID5135149
Molecular FormulaC30H22Cl2FN5O2S
Molecular Weight606.51 g/mol
Exact Mass605.09
IUPAC NameN-[4-[4-benzyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]-2,4-dichlorobenzamide
SMILESO=C(CSc1nnc(-c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)n1Cc1ccccc1)Nc1ccccc1F
InChIInChI=1S/C30H22Cl2FN5O2S/c31-21-12-15-23(24(32)16-21)29(40)34-22-13-10-20(11-14-22)28-36-37-30(38(28)17-19-6-2-1-3-7-19)41-18-27(39)35-26-9-5-4-8-25(26)33/h1-16H,17-18H2,(H,34,40)(H,35,39)
InChIKeyAOPIEBHCKKOVQU-UHFFFAOYSA-N
XLogP7.42
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.51
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[4-benzyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]-2,4-dichlorobenzamide with MolForge

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Related Compounds

2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 2194923
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 4853834
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2193185
2-[[4-benzyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 3168253
2-[[4-benzyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2465344
2,4-dichloro-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 21379431
2,4-dichloro-N-[(1R)-1-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1299555
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 2703815
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 35985731
2-chloro-N-[4-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]benzamide
CID 1344924
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide
CID 27328758
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 1136092

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-benzyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]-2,4-dichlorobenzamide?
The IUPAC name of N-[4-[4-benzyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]-2,4-dichlorobenzamide (CID 5135149) is N-[4-[4-benzyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[4-[4-benzyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[4-[4-benzyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]-2,4-dichlorobenzamide is O=C(CSc1nnc(-c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)n1Cc1ccccc1)Nc1ccccc1F.
What is the InChIKey of N-[4-[4-benzyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]-2,4-dichlorobenzamide?
The InChIKey is AOPIEBHCKKOVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Cl2FN5O2S/c31-21-12-15-23(24(32)16-21)29(40)34-22-13-10-20(11-14-22)28-36-37-30(38(28)17-19-6-2-1-3-7-19)41-18-27(39)35-26-9-5-4-8-25(26)33/h1-16H,17-18H2,(H,34,40)(H,35,39).
What are the key properties of N-[4-[4-benzyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]-2,4-dichlorobenzamide?
N-[4-[4-benzyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]-2,4-dichlorobenzamide has a molecular weight of 606.51 g/mol, XLogP of 7.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-benzyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]-2,4-dichlorobenzamide is sourced from PubChem (CID 5135149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).