2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

C7H12N4OS — CID 1451146

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(C)n1C
InChIInChI=1S/C7H12N4OS/c1-5-9-10-7(11(5)3)13-4-6(12)8-2/h4H2,1-3H3,(H,8,12)
InChIKeyXLPVMMBIEGUNAV-UHFFFAOYSA-N
MW200.27 g/mol
LogP-0.04
Rot. Bonds3

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (PubChem CID 1451146) has the molecular formula C7H12N4OS and a molecular weight of 200.27 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
PubChem CID1451146
Molecular FormulaC7H12N4OS
Molecular Weight200.27 g/mol
Exact Mass200.07
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCNC(=O)CSc1nnc(C)n1C
InChIInChI=1S/C7H12N4OS/c1-5-9-10-7(11(5)3)13-4-6(12)8-2/h4H2,1-3H3,(H,8,12)
InChIKeyXLPVMMBIEGUNAV-UHFFFAOYSA-N
XLogP-0.04
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 47158239
N-(cyclopropylcarbamoyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9373190
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 6501060
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylsulfanylphenyl)acetamide
CID 17410059
N-methyl-2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1435268
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylsulfanylethyl)acetamide
CID 7627027
4-chloro-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 864298
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propan-1-ol
CID 64808203
N-(3-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55223212
methyl 2-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19715665
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]acetamide
CID 9373222
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid
CID 76996280

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (CID 1451146) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is CNC(=O)CSc1nnc(C)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The InChIKey is XLPVMMBIEGUNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS/c1-5-9-10-7(11(5)3)13-4-6(12)8-2/h4H2,1-3H3,(H,8,12).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide has a molecular weight of 200.27 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 1451146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).