2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide

C23H20N4O3S — CID 2516735

IUPAC2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
SMILESO=C(CSc1n[nH]c(=O)n1Cc1ccccc1)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C23H20N4O3S/c28-21(24-19-13-7-8-14-20(19)30-18-11-5-2-6-12-18)16-31-23-26-25-22(29)27(23)15-17-9-3-1-4-10-17/h1-14H,15-16H2,(H,24,28)(H,25,29)
InChIKeyDEEMBESTNALYFP-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.14
Rot. Bonds8

About 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide

2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide (PubChem CID 2516735) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
PubChem CID2516735
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
SMILESO=C(CSc1n[nH]c(=O)n1Cc1ccccc1)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C23H20N4O3S/c28-21(24-19-13-7-8-14-20(19)30-18-11-5-2-6-12-18)16-31-23-26-25-22(29)27(23)15-17-9-3-1-4-10-17/h1-14H,15-16H2,(H,24,28)(H,25,29)
InChIKeyDEEMBESTNALYFP-UHFFFAOYSA-N
XLogP4.14
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 4885353
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 2465391
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 17465036
N-(2-phenoxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2525689
N-(2,5-dimethoxyphenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7445854
2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 7977885
N-(2-phenoxyphenyl)-2-phenylacetamide
CID 1121260
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 9273045
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 17469760
N-[4-(2-chlorophenoxy)phenyl]-2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41471933
N-(4-chlorophenyl)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7445869
4-benzyl-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 18091546

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide?
The IUPAC name of 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide (CID 2516735) is 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide is O=C(CSc1n[nH]c(=O)n1Cc1ccccc1)Nc1ccccc1Oc1ccccc1.
What is the InChIKey of 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide?
The InChIKey is DEEMBESTNALYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c28-21(24-19-13-7-8-14-20(19)30-18-11-5-2-6-12-18)16-31-23-26-25-22(29)27(23)15-17-9-3-1-4-10-17/h1-14H,15-16H2,(H,24,28)(H,25,29).
What are the key properties of 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide?
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide has a molecular weight of 432.51 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide is sourced from PubChem (CID 2516735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).