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

C25H20BrCl2N5O2S — CID 44911000

IUPACN-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide
SMILESCc1cccc(NC(=O)CSc2nnc(CNC(=O)c3cc(Cl)ccc3Cl)n2-c2ccc(Br)cc2)c1
InChIInChI=1S/C25H20BrCl2N5O2S/c1-15-3-2-4-18(11-15)30-23(34)14-36-25-32-31-22(33(25)19-8-5-16(26)6-9-19)13-29-24(35)20-12-17(27)7-10-21(20)28/h2-12H,13-14H2,1H3,(H,29,35)(H,30,34)
InChIKeyOJYKZNJFYFGGLU-UHFFFAOYSA-N
MW605.35 g/mol
LogP6.31
Rot. Bonds8

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

N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide (PubChem CID 44911000) has the molecular formula C25H20BrCl2N5O2S and a molecular weight of 605.35 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide.

Molecular Properties

Compound NameN-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide
PubChem CID44911000
Molecular FormulaC25H20BrCl2N5O2S
Molecular Weight605.35 g/mol
Exact Mass602.99
IUPAC NameN-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide
SMILESCc1cccc(NC(=O)CSc2nnc(CNC(=O)c3cc(Cl)ccc3Cl)n2-c2ccc(Br)cc2)c1
InChIInChI=1S/C25H20BrCl2N5O2S/c1-15-3-2-4-18(11-15)30-23(34)14-36-25-32-31-22(33(25)19-8-5-16(26)6-9-19)13-29-24(35)20-12-17(27)7-10-21(20)28/h2-12H,13-14H2,1H3,(H,29,35)(H,30,34)
InChIKeyOJYKZNJFYFGGLU-UHFFFAOYSA-N
XLogP6.31
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.35
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-chloro-6-fluorobenzamide
CID 44912146
2,4-dichloro-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912106
N-[[4-(3,4-dichlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 44910726
N-[[4-(4-bromophenyl)-5-ethylsulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide
CID 40826938
N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
CID 4132277
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
2,5-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910965
N-[[4-(3,4-dichlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44911094
N-[[4-(3-chlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 40827020
5-bromo-2-chloro-N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 18558474
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-[[4-(4-chlorophenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 4592301

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]-2,5-dichlorobenzamide?
The IUPAC name of N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide (CID 44911000) is N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide.
What is the SMILES notation for N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide?
The canonical SMILES for N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide is Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3cc(Cl)ccc3Cl)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]-2,5-dichlorobenzamide?
The InChIKey is OJYKZNJFYFGGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrCl2N5O2S/c1-15-3-2-4-18(11-15)30-23(34)14-36-25-32-31-22(33(25)19-8-5-16(26)6-9-19)13-29-24(35)20-12-17(27)7-10-21(20)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]-2,5-dichlorobenzamide?
N-[[4-(4-bromophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2,5-dichlorobenzamide has a molecular weight of 605.35 g/mol, XLogP of 6.31, 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]-2,5-dichlorobenzamide is sourced from PubChem (CID 44911000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).