N-[2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide

C21H21BrClN5O3S — CID 3292881

IUPACN-[2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccc(Br)c(Cl)c3)n2C)cc1
InChIInChI=1S/C21H21BrClN5O3S/c1-28-18(9-10-24-20(30)13-3-6-15(31-2)7-4-13)26-27-21(28)32-12-19(29)25-14-5-8-16(22)17(23)11-14/h3-8,11H,9-10,12H2,1-2H3,(H,24,30)(H,25,29)
InChIKeyHTTHPOAUTQPBML-UHFFFAOYSA-N
MW538.86 g/mol
LogP3.94
Rot. Bonds9

About N-[2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide

N-[2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide (PubChem CID 3292881) has the molecular formula C21H21BrClN5O3S and a molecular weight of 538.86 g/mol. Its IUPAC name is N-[2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
PubChem CID3292881
Molecular FormulaC21H21BrClN5O3S
Molecular Weight538.86 g/mol
Exact Mass537.02
IUPAC NameN-[2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccc(Br)c(Cl)c3)n2C)cc1
InChIInChI=1S/C21H21BrClN5O3S/c1-28-18(9-10-24-20(30)13-3-6-15(31-2)7-4-13)26-27-21(28)32-12-19(29)25-14-5-8-16(22)17(23)11-14/h3-8,11H,9-10,12H2,1-2H3,(H,24,30)(H,25,29)
InChIKeyHTTHPOAUTQPBML-UHFFFAOYSA-N
XLogP3.94
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.86
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[5-[2-(3-bromo-4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 25246993
N-[2-[5-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 3424898
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-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126339509
3,4-dichloro-N-[2-[5-[2-(4-chloro-3-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 3928987
N-[2-[5-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 17019683
3,4-dichloro-N-[2-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1255710
N-(4-bromo-3-chlorophenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43883666
N-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide
CID 2221966
N-[2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 3885763
4-methoxy-N-[[5-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126356370
4-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 5138022

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide (CID 3292881) is N-[2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCc2nnc(SCC(=O)Nc3ccc(Br)c(Cl)c3)n2C)cc1.
What is the InChIKey of N-[2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
The InChIKey is HTTHPOAUTQPBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN5O3S/c1-28-18(9-10-24-20(30)13-3-6-15(31-2)7-4-13)26-27-21(28)32-12-19(29)25-14-5-8-16(22)17(23)11-14/h3-8,11H,9-10,12H2,1-2H3,(H,24,30)(H,25,29).
What are the key properties of N-[2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide?
N-[2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide has a molecular weight of 538.86 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 3292881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).