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

C13H16N4OS2 — CID 17410059

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylsulfanylphenyl)acetamide
SMILESCSc1ccc(NC(=O)CSc2nnc(C)n2C)cc1
InChIInChI=1S/C13H16N4OS2/c1-9-15-16-13(17(9)2)20-8-12(18)14-10-4-6-11(19-3)7-5-10/h4-7H,8H2,1-3H3,(H,14,18)
InChIKeyPNENVAACCFEYRC-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.58
Rot. Bonds5

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylsulfanylphenyl)acetamide (PubChem CID 17410059) has the molecular formula C13H16N4OS2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylsulfanylphenyl)acetamide
PubChem CID17410059
Molecular FormulaC13H16N4OS2
Molecular Weight308.43 g/mol
Exact Mass308.08
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylsulfanylphenyl)acetamide
SMILESCSc1ccc(NC(=O)CSc2nnc(C)n2C)cc1
InChIInChI=1S/C13H16N4OS2/c1-9-15-16-13(17(9)2)20-8-12(18)14-10-4-6-11(19-3)7-5-10/h4-7H,8H2,1-3H3,(H,14,18)
InChIKeyPNENVAACCFEYRC-UHFFFAOYSA-N
XLogP2.58
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 17445227
ethyl (E)-3-[4-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]prop-2-enoate
CID 17450542
N-(3-aminophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55223212
2-(4-acetamidophenyl)sulfanyl-N-(4-methylsulfanylphenyl)acetamide
CID 42154208
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 1451146
2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 6468543
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 6501060
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4561210
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
CID 47158205
2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 6457368
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 2685094

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylsulfanylphenyl)acetamide (CID 17410059) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylsulfanylphenyl)acetamide is CSc1ccc(NC(=O)CSc2nnc(C)n2C)cc1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylsulfanylphenyl)acetamide?
The InChIKey is PNENVAACCFEYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS2/c1-9-15-16-13(17(9)2)20-8-12(18)14-10-4-6-11(19-3)7-5-10/h4-7H,8H2,1-3H3,(H,14,18).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylsulfanylphenyl)acetamide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylsulfanylphenyl)acetamide has a molecular weight of 308.43 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 17410059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).