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

C27H26BrN5O3S — CID 44910809

IUPACN-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(C)c3)n2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C27H26BrN5O3S/c1-3-36-23-13-9-21(10-14-23)30-25(34)17-37-27-32-31-24(33(27)22-11-7-20(28)8-12-22)16-29-26(35)19-6-4-5-18(2)15-19/h4-15H,3,16-17H2,1-2H3,(H,29,35)(H,30,34)
InChIKeyPUQBUQADJIETIQ-UHFFFAOYSA-N
MW580.51 g/mol
LogP5.40
Rot. Bonds10

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

N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide (PubChem CID 44910809) has the molecular formula C27H26BrN5O3S and a molecular weight of 580.51 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
PubChem CID44910809
Molecular FormulaC27H26BrN5O3S
Molecular Weight580.51 g/mol
Exact Mass579.09
IUPAC NameN-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
SMILESCCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(C)c3)n2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C27H26BrN5O3S/c1-3-36-23-13-9-21(10-14-23)30-25(34)17-37-27-32-31-24(33(27)22-11-7-20(28)8-12-22)16-29-26(35)19-6-4-5-18(2)15-19/h4-15H,3,16-17H2,1-2H3,(H,29,35)(H,30,34)
InChIKeyPUQBUQADJIETIQ-UHFFFAOYSA-N
XLogP5.40
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.51
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 44912724
N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44911503
N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 40826812
N-[[4-(4-ethoxyphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40998947
N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
CID 44911769
N-[[4-(4-ethoxyphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methyl-3-nitrobenzamide
CID 44912877
N-[[4-(4-bromophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 4173163
N-[[4-(4-ethoxyphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 4192148
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 23961746
N-[[4-(4-bromophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide
CID 44912329
N-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1005799
N-[[4-(3-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4,5-triethoxybenzamide
CID 44911471

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
The IUPAC name of N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide (CID 44910809) is N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide.
What is the SMILES notation for N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
The canonical SMILES for N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide is CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccc(C)c3)n2-c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
The InChIKey is PUQBUQADJIETIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN5O3S/c1-3-36-23-13-9-21(10-14-23)30-25(34)17-37-27-32-31-24(33(27)22-11-7-20(28)8-12-22)16-29-26(35)19-6-4-5-18(2)15-19/h4-15H,3,16-17H2,1-2H3,(H,29,35)(H,30,34).
What are the key properties of N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide has a molecular weight of 580.51 g/mol, XLogP of 5.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide is sourced from PubChem (CID 44910809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).