N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chloro-6-fluorobenzamide

C25H20BrClFN5O2S — CID 44912146

IUPACN-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chloro-6-fluorobenzamide
SMILESCc1cccc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)n2-c2ccc(Br)cc2)c1
InChIInChI=1S/C25H20BrClFN5O2S/c1-15-4-2-5-17(12-15)30-22(34)14-36-25-32-31-21(33(25)18-10-8-16(26)9-11-18)13-29-24(35)23-19(27)6-3-7-20(23)28/h2-12H,13-14H2,1H3,(H,29,35)(H,30,34)
InChIKeyYNDTZGJQEWUJGJ-UHFFFAOYSA-N
MW588.89 g/mol
LogP5.79
Rot. Bonds8

About N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chloro-6-fluorobenzamide

N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chloro-6-fluorobenzamide (PubChem CID 44912146) has the molecular formula C25H20BrClFN5O2S and a molecular weight of 588.89 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chloro-6-fluorobenzamide.

Molecular Properties

Compound NameN-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chloro-6-fluorobenzamide
PubChem CID44912146
Molecular FormulaC25H20BrClFN5O2S
Molecular Weight588.89 g/mol
Exact Mass587.02
IUPAC NameN-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chloro-6-fluorobenzamide
SMILESCc1cccc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)n2-c2ccc(Br)cc2)c1
InChIInChI=1S/C25H20BrClFN5O2S/c1-15-4-2-5-17(12-15)30-22(34)14-36-25-32-31-21(33(25)18-10-8-16(26)9-11-18)13-29-24(35)23-19(27)6-3-7-20(23)28/h2-12H,13-14H2,1H3,(H,29,35)(H,30,34)
InChIKeyYNDTZGJQEWUJGJ-UHFFFAOYSA-N
XLogP5.79
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.89
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chloro-6-fluorobenzamide 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

N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide
CID 44911000
ethyl 4-[[2-[[4-(4-bromophenyl)-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44912151
N-[[4-(3,4-dichlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 44910726
2,4-dichloro-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912106
2-chloro-6-fluoro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912141
N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 4132277
2-chloro-6-fluoro-N-[[4-(3-methylphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 4121960
N-[[4-(3,4-dichlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44911094
4-tert-butyl-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912067
2-(4-chlorophenoxy)-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]acetamide
CID 44911629
2-chloro-6-fluoro-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 3548074
5-bromo-2-chloro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913025

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chloro-6-fluorobenzamide?
The IUPAC name of N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chloro-6-fluorobenzamide (CID 44912146) is N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chloro-6-fluorobenzamide.
What is the SMILES notation for N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chloro-6-fluorobenzamide?
The canonical SMILES for N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chloro-6-fluorobenzamide is Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)n2-c2ccc(Br)cc2)c1.
What is the InChIKey of N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chloro-6-fluorobenzamide?
The InChIKey is YNDTZGJQEWUJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrClFN5O2S/c1-15-4-2-5-17(12-15)30-22(34)14-36-25-32-31-21(33(25)18-10-8-16(26)9-11-18)13-29-24(35)23-19(27)6-3-7-20(23)28/h2-12H,13-14H2,1H3,(H,29,35)(H,30,34).
What are the key properties of N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chloro-6-fluorobenzamide?
N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chloro-6-fluorobenzamide has a molecular weight of 588.89 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chloro-6-fluorobenzamide is sourced from PubChem (CID 44912146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).