N-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide

C20H20N4O3S — CID 25163788

IUPACN-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NC(=O)Cc3ccccc3)n2C)cc1
InChIInChI=1S/C20H20N4O3S/c1-24-19(15-8-10-16(27-2)11-9-15)22-23-20(24)28-13-18(26)21-17(25)12-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3,(H,21,25,26)
InChIKeyLPFBUPZEASTIQD-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.47
Rot. Bonds7

About N-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide

N-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide (PubChem CID 25163788) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
PubChem CID25163788
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NC(=O)Cc3ccccc3)n2C)cc1
InChIInChI=1S/C20H20N4O3S/c1-24-19(15-8-10-16(27-2)11-9-15)22-23-20(24)28-13-18(26)21-17(25)12-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3,(H,21,25,26)
InChIKeyLPFBUPZEASTIQD-UHFFFAOYSA-N
XLogP2.47
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide?
The IUPAC name of N-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide (CID 25163788) is N-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide.
What is the SMILES notation for N-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide?
The canonical SMILES for N-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide is COc1ccc(-c2nnc(SCC(=O)NC(=O)Cc3ccccc3)n2C)cc1.
What is the InChIKey of N-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide?
The InChIKey is LPFBUPZEASTIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-24-19(15-8-10-16(27-2)11-9-15)22-23-20(24)28-13-18(26)21-17(25)12-14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3,(H,21,25,26).
What are the key properties of N-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide?
N-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide has a molecular weight of 396.47 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide is sourced from PubChem (CID 25163788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).