N-(2,5-dimethylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide

C13H16N4OS — CID 43910507

IUPACN-(2,5-dimethylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide
SMILESCc1ccc(C)c(NC(=O)Cc2n[nH]c(=S)n2C)c1
InChIInChI=1S/C13H16N4OS/c1-8-4-5-9(2)10(6-8)14-12(18)7-11-15-16-13(19)17(11)3/h4-6H,7H2,1-3H3,(H,14,18)(H,16,19)
InChIKeyLWNGFTUBPFBMDC-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.28
Rot. Bonds3

About N-(2,5-dimethylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide

N-(2,5-dimethylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide (PubChem CID 43910507) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide
PubChem CID43910507
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC NameN-(2,5-dimethylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide
SMILESCc1ccc(C)c(NC(=O)Cc2n[nH]c(=S)n2C)c1
InChIInChI=1S/C13H16N4OS/c1-8-4-5-9(2)10(6-8)14-12(18)7-11-15-16-13(19)17(11)3/h4-6H,7H2,1-3H3,(H,14,18)(H,16,19)
InChIKeyLWNGFTUBPFBMDC-UHFFFAOYSA-N
XLogP2.28
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dimethylphenyl)-2-(1-methyltetrazol-5-yl)acetamide
CID 110500390
N-(2,5-dimethylphenyl)-2-(4-methylphenyl)acetamide
CID 889351
3-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 894102
N-(2,5-dimethylphenyl)-2-(5-methyl-1H-pyrrol-3-yl)acetamide
CID 112520811
N-(2,5-dimethylphenyl)-2-(2-hydroxyphenyl)acetamide
CID 78991426
N-(2,5-dimethylphenyl)-2-(4-sulfanylphenyl)acetamide
CID 107020877
N-(2,5-dimethylphenyl)-2-(methylamino)acetamide
CID 2396341
2-cyano-N-(2,5-dimethylphenyl)acetamide
CID 2360619
N-(2,5-dimethylphenyl)-2-(2-fluorophenyl)acetamide
CID 2596673
N-(2,5-dimethylphenyl)-2-(4-propylpiperazin-1-yl)acetamide
CID 22196969
N-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylamino]acetamide
CID 108997079
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112996467

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide (CID 43910507) is N-(2,5-dimethylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide is Cc1ccc(C)c(NC(=O)Cc2n[nH]c(=S)n2C)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide?
The InChIKey is LWNGFTUBPFBMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-8-4-5-9(2)10(6-8)14-12(18)7-11-15-16-13(19)17(11)3/h4-6H,7H2,1-3H3,(H,14,18)(H,16,19).
What are the key properties of N-(2,5-dimethylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide?
N-(2,5-dimethylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide has a molecular weight of 276.37 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide is sourced from PubChem (CID 43910507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).