N-(3-acetylphenyl)-2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C16H20N4O2S2 — CID 2233375

IUPACN-(3-acetylphenyl)-2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCSCc1nnc(SCC(=O)Nc2cccc(C(C)=O)c2)n1C
InChIInChI=1S/C16H20N4O2S2/c1-4-23-9-14-18-19-16(20(14)3)24-10-15(22)17-13-7-5-6-12(8-13)11(2)21/h5-8H,4,9-10H2,1-3H3,(H,17,22)
InChIKeySPUYVWXYSISPPN-UHFFFAOYSA-N
MW364.50 g/mol
LogP3.00
Rot. Bonds8

About N-(3-acetylphenyl)-2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-acetylphenyl)-2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2233375) has the molecular formula C16H20N4O2S2 and a molecular weight of 364.50 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2233375
Molecular FormulaC16H20N4O2S2
Molecular Weight364.50 g/mol
Exact Mass364.10
IUPAC NameN-(3-acetylphenyl)-2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCSCc1nnc(SCC(=O)Nc2cccc(C(C)=O)c2)n1C
InChIInChI=1S/C16H20N4O2S2/c1-4-23-9-14-18-19-16(20(14)3)24-10-15(22)17-13-7-5-6-12(8-13)11(2)21/h5-8H,4,9-10H2,1-3H3,(H,17,22)
InChIKeySPUYVWXYSISPPN-UHFFFAOYSA-N
XLogP3.00
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 944986
Methyl 3-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 864863
N-(4-acetylphenyl)-2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1735845
2-({5-[(ethylthio)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}thio)-N-(5-fluoro-2-methylphenyl)acetamide
CID 2232920
2-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-propionamide
CID 3142728
N-(4-Acetyl-phenyl)-2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 3215008
4-[[2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7664767
N-(2,4-difluorophenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
CID 118540883
4-[[4-benzyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenylbenzamide
CID 141752602
2-[5-Isopropyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-m-tolyl-acetamide
CID 647190
3-[2-(4-Benzyl-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 651945
Methyl 2-[[4-methyl-5-[3-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 660385

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2233375) is N-(3-acetylphenyl)-2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCSCc1nnc(SCC(=O)Nc2cccc(C(C)=O)c2)n1C.
What is the InChIKey of N-(3-acetylphenyl)-2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is SPUYVWXYSISPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S2/c1-4-23-9-14-18-19-16(20(14)3)24-10-15(22)17-13-7-5-6-12(8-13)11(2)21/h5-8H,4,9-10H2,1-3H3,(H,17,22).
What are the key properties of N-(3-acetylphenyl)-2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-acetylphenyl)-2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 364.50 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[[5-(ethylsulfanylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2233375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).