N-(2-acetylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C16H18N4O2S — CID 30069653

IUPACN-(2-acetylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(C)nnc1SCC(=O)Nc1ccccc1C(C)=O
InChIInChI=1S/C16H18N4O2S/c1-4-9-20-12(3)18-19-16(20)23-10-15(22)17-14-8-6-5-7-13(14)11(2)21/h4-8H,1,9-10H2,2-3H3,(H,17,22)
InChIKeyOPZVVXHIVNJYOW-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.71
Rot. Bonds7

About N-(2-acetylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(2-acetylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 30069653) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-(2-acetylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-acetylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID30069653
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC NameN-(2-acetylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESC=CCn1c(C)nnc1SCC(=O)Nc1ccccc1C(C)=O
InChIInChI=1S/C16H18N4O2S/c1-4-9-20-12(3)18-19-16(20)23-10-15(22)17-14-8-6-5-7-13(14)11(2)21/h4-8H,1,9-10H2,2-3H3,(H,17,22)
InChIKeyOPZVVXHIVNJYOW-UHFFFAOYSA-N
XLogP2.71
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromophenyl)-2-[[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetamide
CID 27940963
methyl 2-[[2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 17136837
N-(2,6-difluorophenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7420923
2-[[2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 19729523
N-(2-acetylphenyl)-2-(4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 29243747
N-[2-[(3-bromophenyl)methylsulfanyl]phenyl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17136375
N-(2-acetyl-1-benzofuran-3-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17415541
N-(2-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2623213
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 5039036
2-methyl-N-[(1R)-1-[5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124551946
2-[[2-[[5-[(3,4-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 17263367
2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)acetamide
CID 17136822

Frequently Asked Questions

What is the IUPAC name of N-(2-acetylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-acetylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 30069653) is N-(2-acetylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-acetylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-acetylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is C=CCn1c(C)nnc1SCC(=O)Nc1ccccc1C(C)=O.
What is the InChIKey of N-(2-acetylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is OPZVVXHIVNJYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-4-9-20-12(3)18-19-16(20)23-10-15(22)17-14-8-6-5-7-13(14)11(2)21/h4-8H,1,9-10H2,2-3H3,(H,17,22).
What are the key properties of N-(2-acetylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(2-acetylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 330.41 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 30069653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).