N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

C25H21BrClN5O3S — CID 44911871

IUPACN-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2-c2ccccc2Cl)cc1
InChIInChI=1S/C25H21BrClN5O3S/c1-35-19-12-6-16(7-13-19)24(34)28-14-22-30-31-25(32(22)21-5-3-2-4-20(21)27)36-15-23(33)29-18-10-8-17(26)9-11-18/h2-13H,14-15H2,1H3,(H,28,34)(H,29,33)
InChIKeyQYXHPCNLEHSOCH-UHFFFAOYSA-N
MW586.90 g/mol
LogP5.35
Rot. Bonds9

About N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (PubChem CID 44911871) has the molecular formula C25H21BrClN5O3S and a molecular weight of 586.90 g/mol. Its IUPAC name is N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
PubChem CID44911871
Molecular FormulaC25H21BrClN5O3S
Molecular Weight586.90 g/mol
Exact Mass585.02
IUPAC NameN-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2-c2ccccc2Cl)cc1
InChIInChI=1S/C25H21BrClN5O3S/c1-35-19-12-6-16(7-13-19)24(34)28-14-22-30-31-25(32(22)21-5-3-2-4-20(21)27)36-15-23(33)29-18-10-8-17(26)9-11-18/h2-13H,14-15H2,1H3,(H,28,34)(H,29,33)
InChIKeyQYXHPCNLEHSOCH-UHFFFAOYSA-N
XLogP5.35
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.90
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(2-chlorophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44911869
N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44911835
N-[[4-(2-chlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44911874
4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 23884458
3,4-dimethoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44911386
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827314
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827410
N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-butyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44911935
4-methoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126336955
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 5048756
N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40998947
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-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (CID 44911871) is N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2-c2ccccc2Cl)cc1.
What is the InChIKey of N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The InChIKey is QYXHPCNLEHSOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrClN5O3S/c1-35-19-12-6-16(7-13-19)24(34)28-14-22-30-31-25(32(22)21-5-3-2-4-20(21)27)36-15-23(33)29-18-10-8-17(26)9-11-18/h2-13H,14-15H2,1H3,(H,28,34)(H,29,33).
What are the key properties of N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide has a molecular weight of 586.90 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 44911871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).