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

C23H19N5O2S — CID 3131936

IUPACN-(4-acetylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H19N5O2S/c1-16(29)17-7-9-19(10-8-17)25-21(30)15-31-23-27-26-22(18-11-13-24-14-12-18)28(23)20-5-3-2-4-6-20/h2-14H,15H2,1H3,(H,25,30)
InChIKeyHZXNKHNEYNDVHW-UHFFFAOYSA-N
MW429.51 g/mol
LogP4.26
Rot. Bonds7

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

N-(4-acetylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 3131936) has the molecular formula C23H19N5O2S and a molecular weight of 429.51 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID3131936
Molecular FormulaC23H19N5O2S
Molecular Weight429.51 g/mol
Exact Mass429.13
IUPAC NameN-(4-acetylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H19N5O2S/c1-16(29)17-7-9-19(10-8-17)25-21(30)15-31-23-27-26-22(18-11-13-24-14-12-18)28(23)20-5-3-2-4-6-20/h2-14H,15H2,1H3,(H,25,30)
InChIKeyHZXNKHNEYNDVHW-UHFFFAOYSA-N
XLogP4.26
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 3131936) is N-(4-acetylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is HZXNKHNEYNDVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2S/c1-16(29)17-7-9-19(10-8-17)25-21(30)15-31-23-27-26-22(18-11-13-24-14-12-18)28(23)20-5-3-2-4-6-20/h2-14H,15H2,1H3,(H,25,30).
What are the key properties of N-(4-acetylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-acetylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 429.51 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 3131936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).