N,N-diethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

C22H26N4O2S — CID 46825227

IUPACN,N-diethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCCN(CC)C(=O)C(Sc1n[nH]c(=O)n1CCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H26N4O2S/c1-3-25(4-2)20(27)19(18-13-9-6-10-14-18)29-22-24-23-21(28)26(22)16-15-17-11-7-5-8-12-17/h5-14,19H,3-4,15-16H2,1-2H3,(H,23,28)
InChIKeyYSARBJJRKHXHGZ-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.52
Rot. Bonds9

About N,N-diethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

N,N-diethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (PubChem CID 46825227) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N,N-diethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
PubChem CID46825227
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN,N-diethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCCN(CC)C(=O)C(Sc1n[nH]c(=O)n1CCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H26N4O2S/c1-3-25(4-2)20(27)19(18-13-9-6-10-14-18)29-22-24-23-21(28)26(22)16-15-17-11-7-5-8-12-17/h5-14,19H,3-4,15-16H2,1-2H3,(H,23,28)
InChIKeyYSARBJJRKHXHGZ-UHFFFAOYSA-N
XLogP3.52
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The IUPAC name of N,N-diethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (CID 46825227) is N,N-diethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.
What is the SMILES notation for N,N-diethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The canonical SMILES for N,N-diethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is CCN(CC)C(=O)C(Sc1n[nH]c(=O)n1CCc1ccccc1)c1ccccc1.
What is the InChIKey of N,N-diethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The InChIKey is YSARBJJRKHXHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-3-25(4-2)20(27)19(18-13-9-6-10-14-18)29-22-24-23-21(28)26(22)16-15-17-11-7-5-8-12-17/h5-14,19H,3-4,15-16H2,1-2H3,(H,23,28).
What are the key properties of N,N-diethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
N,N-diethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 410.54 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 46825227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).