N-[3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide

C13H16N4OS — CID 1281293

IUPACN-[3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide
SMILESCC(=O)Nc1nc(SCc2ccc(C)cc2C)n[nH]1
InChIInChI=1S/C13H16N4OS/c1-8-4-5-11(9(2)6-8)7-19-13-15-12(16-17-13)14-10(3)18/h4-6H,7H2,1-3H3,(H2,14,15,16,17,18)
InChIKeyFITHQQMAMKJGDI-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.67
Rot. Bonds4

About N-[3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide

N-[3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide (PubChem CID 1281293) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is N-[3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide
PubChem CID1281293
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC NameN-[3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide
SMILESCC(=O)Nc1nc(SCc2ccc(C)cc2C)n[nH]1
InChIInChI=1S/C13H16N4OS/c1-8-4-5-11(9(2)6-8)7-19-13-15-12(16-17-13)14-10(3)18/h4-6H,7H2,1-3H3,(H2,14,15,16,17,18)
InChIKeyFITHQQMAMKJGDI-UHFFFAOYSA-N
XLogP2.67
TPSA70.67 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 ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide?
The IUPAC name of N-[3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide (CID 1281293) is N-[3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide.
What is the SMILES notation for N-[3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide?
The canonical SMILES for N-[3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide is CC(=O)Nc1nc(SCc2ccc(C)cc2C)n[nH]1.
What is the InChIKey of N-[3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide?
The InChIKey is FITHQQMAMKJGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-8-4-5-11(9(2)6-8)7-19-13-15-12(16-17-13)14-10(3)18/h4-6H,7H2,1-3H3,(H2,14,15,16,17,18).
What are the key properties of N-[3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide?
N-[3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide has a molecular weight of 276.37 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,4-dimethylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]acetamide is sourced from PubChem (CID 1281293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).