N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide

C26H23BrFN5O2S — CID 44911183

IUPACN-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3F)n2-c2ccc(Br)cc2)cc1C
InChIInChI=1S/C26H23BrFN5O2S/c1-16-7-8-18(13-17(16)2)25(35)29-14-23-31-32-26(33(23)20-11-9-19(27)10-12-20)36-15-24(34)30-22-6-4-3-5-21(22)28/h3-13H,14-15H2,1-2H3,(H,29,35)(H,30,34)
InChIKeyIRBGLBSJPDXPKL-UHFFFAOYSA-N
MW568.47 g/mol
LogP5.45
Rot. Bonds8

About N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide

N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide (PubChem CID 44911183) has the molecular formula C26H23BrFN5O2S and a molecular weight of 568.47 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
PubChem CID44911183
Molecular FormulaC26H23BrFN5O2S
Molecular Weight568.47 g/mol
Exact Mass567.07
IUPAC NameN-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3F)n2-c2ccc(Br)cc2)cc1C
InChIInChI=1S/C26H23BrFN5O2S/c1-16-7-8-18(13-17(16)2)25(35)29-14-23-31-32-26(33(23)20-11-9-19(27)10-12-20)36-15-24(34)30-22-6-4-3-5-21(22)28/h3-13H,14-15H2,1-2H3,(H,29,35)(H,30,34)
InChIKeyIRBGLBSJPDXPKL-UHFFFAOYSA-N
XLogP5.45
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.47
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 40999019
N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 40826904
N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 5156467
N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 44911158
2,5-dichloro-N-[[4-(3,4-dichlorophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910986
N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 40827036
N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chloro-6-fluorobenzamide
CID 44912146
N-[[4-(4-bromophenyl)-5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide
CID 44911246
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 44914102
4-(diethylsulfamoyl)-N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 43948048
N-[[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4,5-trimethoxybenzamide
CID 44911456
N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide
CID 4152186

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide (CID 44911183) is N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3F)n2-c2ccc(Br)cc2)cc1C.
What is the InChIKey of N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide?
The InChIKey is IRBGLBSJPDXPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrFN5O2S/c1-16-7-8-18(13-17(16)2)25(35)29-14-23-31-32-26(33(23)20-11-9-19(27)10-12-20)36-15-24(34)30-22-6-4-3-5-21(22)28/h3-13H,14-15H2,1-2H3,(H,29,35)(H,30,34).
What are the key properties of N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide?
N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide has a molecular weight of 568.47 g/mol, XLogP of 5.45, 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-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 44911183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).