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

C16H18N4O2S — CID 3215008

IUPACN-(4-acetylphenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1
InChIInChI=1S/C16H18N4O2S/c1-10(21)11-5-7-13(8-6-11)17-14(22)9-23-16-19-18-15(20(16)2)12-3-4-12/h5-8,12H,3-4,9H2,1-2H3,(H,17,22)
InChIKeyVIQNNQZSGIWBAF-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.63
Rot. Bonds6

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

N-(4-acetylphenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 3215008) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID3215008
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC NameN-(4-acetylphenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1
InChIInChI=1S/C16H18N4O2S/c1-10(21)11-5-7-13(8-6-11)17-14(22)9-23-16-19-18-15(20(16)2)12-3-4-12/h5-8,12H,3-4,9H2,1-2H3,(H,17,22)
InChIKeyVIQNNQZSGIWBAF-UHFFFAOYSA-N
XLogP2.63
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 3215008) is N-(4-acetylphenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2C)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is VIQNNQZSGIWBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-10(21)11-5-7-13(8-6-11)17-14(22)9-23-16-19-18-15(20(16)2)12-3-4-12/h5-8,12H,3-4,9H2,1-2H3,(H,17,22).
What are the key properties of N-(4-acetylphenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-acetylphenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 330.41 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3215008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).