2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methylphenyl)acetamide

C13H16N4OS — CID 1092742

IUPAC2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methylphenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccc(C)cc2)n[nH]c1=S
InChIInChI=1S/C13H16N4OS/c1-3-17-11(15-16-13(17)19)8-12(18)14-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H,14,18)(H,16,19)
InChIKeyZBMQKPMRBJKKKA-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.45
Rot. Bonds4

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

2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methylphenyl)acetamide (PubChem CID 1092742) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methylphenyl)acetamide
PubChem CID1092742
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methylphenyl)acetamide
SMILESCCn1c(CC(=O)Nc2ccc(C)cc2)n[nH]c1=S
InChIInChI=1S/C13H16N4OS/c1-3-17-11(15-16-13(17)19)8-12(18)14-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H,14,18)(H,16,19)
InChIKeyZBMQKPMRBJKKKA-UHFFFAOYSA-N
XLogP2.45
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.45
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

2-(4-benzyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-ethoxyphenyl)acetamide
CID 27167963
N-(4-iodophenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 29404507
N-[4-(4-ethoxyphenoxy)phenyl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 46674384
N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[(4-methylphenyl)sulfamoyl]thiophene-2-carboxamide
CID 56576269
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 35019129
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-pyridin-4-ylpropanamide
CID 27700297
N-(4-phenoxyphenyl)-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 33238549
N-(2,5-dimethylphenyl)-2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)acetamide
CID 43910507
N-(9-ethylcarbazol-3-yl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46651797
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetamide
CID 18230089
N-(4-fluorophenyl)-2-[4-[2-(3-propyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)acetyl]piperazin-1-yl]acetamide
CID 24547635
N-[4-(cyanomethyl)phenyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55520457

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methylphenyl)acetamide (CID 1092742) is 2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methylphenyl)acetamide is CCn1c(CC(=O)Nc2ccc(C)cc2)n[nH]c1=S.
What is the InChIKey of 2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methylphenyl)acetamide?
The InChIKey is ZBMQKPMRBJKKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-3-17-11(15-16-13(17)19)8-12(18)14-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H,14,18)(H,16,19).
What are the key properties of 2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methylphenyl)acetamide?
2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methylphenyl)acetamide has a molecular weight of 276.37 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 1092742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).