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

C15H18N4O2S — CID 5078956

IUPACN-[1-acetyl-5-[(2,4-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide
SMILESCC(=O)Nc1nc(SCc2ccc(C)cc2C)n(C(C)=O)n1
InChIInChI=1S/C15H18N4O2S/c1-9-5-6-13(10(2)7-9)8-22-15-17-14(16-11(3)20)18-19(15)12(4)21/h5-7H,8H2,1-4H3,(H,16,18,20)
InChIKeyRDOHDJHVZIETEA-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.81
Rot. Bonds4

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

N-[1-acetyl-5-[(2,4-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide (PubChem CID 5078956) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-[1-acetyl-5-[(2,4-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-acetyl-5-[(2,4-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide
PubChem CID5078956
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC NameN-[1-acetyl-5-[(2,4-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide
SMILESCC(=O)Nc1nc(SCc2ccc(C)cc2C)n(C(C)=O)n1
InChIInChI=1S/C15H18N4O2S/c1-9-5-6-13(10(2)7-9)8-22-15-17-14(16-11(3)20)18-19(15)12(4)21/h5-7H,8H2,1-4H3,(H,16,18,20)
InChIKeyRDOHDJHVZIETEA-UHFFFAOYSA-N
XLogP2.81
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-acetyl-5-[(2,4-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of N-[1-acetyl-5-[(2,4-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide (CID 5078956) is N-[1-acetyl-5-[(2,4-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for N-[1-acetyl-5-[(2,4-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for N-[1-acetyl-5-[(2,4-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide is CC(=O)Nc1nc(SCc2ccc(C)cc2C)n(C(C)=O)n1.
What is the InChIKey of N-[1-acetyl-5-[(2,4-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide?
The InChIKey is RDOHDJHVZIETEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-9-5-6-13(10(2)7-9)8-22-15-17-14(16-11(3)20)18-19(15)12(4)21/h5-7H,8H2,1-4H3,(H,16,18,20).
What are the key properties of N-[1-acetyl-5-[(2,4-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide?
N-[1-acetyl-5-[(2,4-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide has a molecular weight of 318.40 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-acetyl-5-[(2,4-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 5078956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).