2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C12H15N5O3S2 — CID 3177833

IUPAC2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(N)=O)nnc1-c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C12H15N5O3S2/c1-17-11(14-15-12(17)21-7-10(13)18)8-3-5-9(6-4-8)16-22(2,19)20/h3-6,16H,7H2,1-2H3,(H2,13,18)
InChIKeyFMSJVUVSYIOOPU-UHFFFAOYSA-N
MW341.42 g/mol
LogP0.43
Rot. Bonds6

About 2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3177833) has the molecular formula C12H15N5O3S2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3177833
Molecular FormulaC12H15N5O3S2
Molecular Weight341.42 g/mol
Exact Mass341.06
IUPAC Name2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCn1c(SCC(N)=O)nnc1-c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C12H15N5O3S2/c1-17-11(14-15-12(17)21-7-10(13)18)8-3-5-9(6-4-8)16-22(2,19)20/h3-6,16H,7H2,1-2H3,(H2,13,18)
InChIKeyFMSJVUVSYIOOPU-UHFFFAOYSA-N
XLogP0.43
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1154379
2-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-propionamide
CID 3142728
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1130285
N-(3-{2-[5-(4-Methanesulfonylamino-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetylamino}-phenyl)-propionamide
CID 644936
N-[4-(5-Cyanomethylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-phenyl]-4-methyl-benzenesulfonamide
CID 653981
2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 844173
2-[4-Ethyl-5-(p-tolylamino-methyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 865845
2-[[5-(3-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 892974
2-[[5-(4-Aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 893042
2-{5-[(2-anilino-2-oxoethyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N-(4-methylphenyl)acetamide
CID 986416
N-[4-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]propanamide
CID 1236192
N-[4-(5-butylsulfanyl-4-methyl-1,2,4-triazol-3-yl)phenyl]propanamide
CID 1835956

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3177833) is 2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cn1c(SCC(N)=O)nnc1-c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of 2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FMSJVUVSYIOOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S2/c1-17-11(14-15-12(17)21-7-10(13)18)8-3-5-9(6-4-8)16-22(2,19)20/h3-6,16H,7H2,1-2H3,(H2,13,18).
What are the key properties of 2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 341.42 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3177833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).