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

C21H21BrN4O2S — CID 126361735

IUPACN-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
SMILESCCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H21BrN4O2S/c1-3-26-19(12-23-20(28)16-6-4-5-14(2)11-16)24-25-21(26)29-13-18(27)15-7-9-17(22)10-8-15/h4-11H,3,12-13H2,1-2H3,(H,23,28)
InChIKeyGPBYYHPECDLCJO-UHFFFAOYSA-N
MW473.40 g/mol
LogP4.27
Rot. Bonds8

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

N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide (PubChem CID 126361735) has the molecular formula C21H21BrN4O2S and a molecular weight of 473.40 g/mol. Its IUPAC name is N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
PubChem CID126361735
Molecular FormulaC21H21BrN4O2S
Molecular Weight473.40 g/mol
Exact Mass472.06
IUPAC NameN-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
SMILESCCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C21H21BrN4O2S/c1-3-26-19(12-23-20(28)16-6-4-5-14(2)11-16)24-25-21(26)29-13-18(27)15-7-9-17(22)10-8-15/h4-11H,3,12-13H2,1-2H3,(H,23,28)
InChIKeyGPBYYHPECDLCJO-UHFFFAOYSA-N
XLogP4.27
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide with MolForge

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Related Compounds

3-methyl-N-[(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 1262033
N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126063113
N-[[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 4618864
N-[(1S)-1-[5-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126138030
N-[[5-[(4-bromophenyl)methylsulfanyl]-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 44913910
N-[(1R)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126366025
N-[[4-ethyl-5-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 2944982
N-[[5-[2-(4-methoxy-2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 6500890
N-[[4-(4-bromophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 44910809
1-(4-bromophenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1021740
N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 1296048
3,4-dichloro-N-[[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360491

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
The IUPAC name of N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide (CID 126361735) is N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide.
What is the SMILES notation for N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
The canonical SMILES for N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide is CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
The InChIKey is GPBYYHPECDLCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O2S/c1-3-26-19(12-23-20(28)16-6-4-5-14(2)11-16)24-25-21(26)29-13-18(27)15-7-9-17(22)10-8-15/h4-11H,3,12-13H2,1-2H3,(H,23,28).
What are the key properties of N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide?
N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide has a molecular weight of 473.40 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide is sourced from PubChem (CID 126361735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).