N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide

C18H17BrN4OS — CID 55856136

IUPACN-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide
SMILESCc1cc(Br)ccc1SCC(=O)Nc1ncn(Cc2ccccc2)n1
InChIInChI=1S/C18H17BrN4OS/c1-13-9-15(19)7-8-16(13)25-11-17(24)21-18-20-12-23(22-18)10-14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3,(H,21,22,24)
InChIKeyQGNJEBDJYPEDJB-UHFFFAOYSA-N
MW417.33 g/mol
LogP4.13
Rot. Bonds6

About N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide

N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide (PubChem CID 55856136) has the molecular formula C18H17BrN4OS and a molecular weight of 417.33 g/mol. Its IUPAC name is N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide
PubChem CID55856136
Molecular FormulaC18H17BrN4OS
Molecular Weight417.33 g/mol
Exact Mass416.03
IUPAC NameN-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide
SMILESCc1cc(Br)ccc1SCC(=O)Nc1ncn(Cc2ccccc2)n1
InChIInChI=1S/C18H17BrN4OS/c1-13-9-15(19)7-8-16(13)25-11-17(24)21-18-20-12-23(22-18)10-14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3,(H,21,22,24)
InChIKeyQGNJEBDJYPEDJB-UHFFFAOYSA-N
XLogP4.13
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylphenyl)acetamide
CID 9342244
2-(4-bromo-2-methylphenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2119755
2-(4-bromo-2-methylphenyl)sulfanyl-N-(5-methyl-2-pyridin-2-ylpyrazol-3-yl)acetamide
CID 112807213
N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]pentanamide
CID 49183675
1-benzyl-3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]thiourea
CID 4040228
2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-(hydroxymethyl)phenyl]acetamide
CID 64793360
(2S)-N-(1-benzyl-1,2,4-triazol-3-yl)-2-methylbutanamide
CID 94221424
2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-N-methylbenzamide
CID 34143404
(E)-N-(1-benzyl-1,2,4-triazol-3-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 55856398
N-[1-[[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]benzamide
CID 56548285
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(2,6-dichlorophenyl)acetamide
CID 47059896
2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-3-chlorophenyl]acetamide
CID 4844789

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide?
The IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide (CID 55856136) is N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide is Cc1cc(Br)ccc1SCC(=O)Nc1ncn(Cc2ccccc2)n1.
What is the InChIKey of N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide?
The InChIKey is QGNJEBDJYPEDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4OS/c1-13-9-15(19)7-8-16(13)25-11-17(24)21-18-20-12-23(22-18)10-14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3,(H,21,22,24).
What are the key properties of N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide?
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide has a molecular weight of 417.33 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 55856136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).