N-(3-acetylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C13H14N4O2S — CID 692268

IUPACN-(3-acetylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(=O)c1cccc(NC(=O)CSc2nncn2C)c1
InChIInChI=1S/C13H14N4O2S/c1-9(18)10-4-3-5-11(6-10)15-12(19)7-20-13-16-14-8-17(13)2/h3-6,8H,7H2,1-2H3,(H,15,19)
InChIKeyDGRDDDFYQVWSBM-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.75
Rot. Bonds5

About N-(3-acetylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3-acetylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 692268) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID692268
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC NameN-(3-acetylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(=O)c1cccc(NC(=O)CSc2nncn2C)c1
InChIInChI=1S/C13H14N4O2S/c1-9(18)10-4-3-5-11(6-10)15-12(19)7-20-13-16-14-8-17(13)2/h3-6,8H,7H2,1-2H3,(H,15,19)
InChIKeyDGRDDDFYQVWSBM-UHFFFAOYSA-N
XLogP1.75
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 692268) is N-(3-acetylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(=O)c1cccc(NC(=O)CSc2nncn2C)c1.
What is the InChIKey of N-(3-acetylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is DGRDDDFYQVWSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-9(18)10-4-3-5-11(6-10)15-12(19)7-20-13-16-14-8-17(13)2/h3-6,8H,7H2,1-2H3,(H,15,19).
What are the key properties of N-(3-acetylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-acetylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 290.35 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 692268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).