2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide

C18H21N7O3S — CID 23610357

IUPAC2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nnc(-c2nonc2NC(C)=O)n1-c1ccccc1
InChIInChI=1S/C18H21N7O3S/c1-4-24(5-2)14(27)11-29-18-21-20-17(25(18)13-9-7-6-8-10-13)15-16(19-12(3)26)23-28-22-15/h6-10H,4-5,11H2,1-3H3,(H,19,23,26)
InChIKeyNPPHLRKQDIEIHB-UHFFFAOYSA-N
MW415.48 g/mol
LogP2.24
Rot. Bonds8

About 2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide

2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide (PubChem CID 23610357) has the molecular formula C18H21N7O3S and a molecular weight of 415.48 g/mol. Its IUPAC name is 2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
PubChem CID23610357
Molecular FormulaC18H21N7O3S
Molecular Weight415.48 g/mol
Exact Mass415.14
IUPAC Name2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nnc(-c2nonc2NC(C)=O)n1-c1ccccc1
InChIInChI=1S/C18H21N7O3S/c1-4-24(5-2)14(27)11-29-18-21-20-17(25(18)13-9-7-6-8-10-13)15-16(19-12(3)26)23-28-22-15/h6-10H,4-5,11H2,1-3H3,(H,19,23,26)
InChIKeyNPPHLRKQDIEIHB-UHFFFAOYSA-N
XLogP2.24
TPSA119.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 23610323
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 42741487
2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16765416
N-[4-[4-ethyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-1,2,5-oxadiazol-3-yl]acetamide
CID 16765387
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-ethyl-N-phenylacetamide
CID 40604888
N,N-diethyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071772
N-ethyl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylprop-2-enyl)acetamide
CID 112781806
N,N-diethyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071679
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 4039533
N-ethyl-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 134063275
2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 2044539
N-ethyl-2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 137094405

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The IUPAC name of 2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide (CID 23610357) is 2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The canonical SMILES for 2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nnc(-c2nonc2NC(C)=O)n1-c1ccccc1.
What is the InChIKey of 2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
The InChIKey is NPPHLRKQDIEIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O3S/c1-4-24(5-2)14(27)11-29-18-21-20-17(25(18)13-9-7-6-8-10-13)15-16(19-12(3)26)23-28-22-15/h6-10H,4-5,11H2,1-3H3,(H,19,23,26).
What are the key properties of 2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide?
2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide has a molecular weight of 415.48 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-acetamido-1,2,5-oxadiazol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide is sourced from PubChem (CID 23610357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).