N-tert-butyl-2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C15H21N5OS — CID 2120689

IUPACN-tert-butyl-2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccccn1
InChIInChI=1S/C15H21N5OS/c1-5-20-13(11-8-6-7-9-16-11)18-19-14(20)22-10-12(21)17-15(2,3)4/h6-9H,5,10H2,1-4H3,(H,17,21)
InChIKeyAOSQLVUBXDEHRK-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.37
Rot. Bonds5

About N-tert-butyl-2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-tert-butyl-2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2120689) has the molecular formula C15H21N5OS and a molecular weight of 319.43 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2120689
Molecular FormulaC15H21N5OS
Molecular Weight319.43 g/mol
Exact Mass319.15
IUPAC NameN-tert-butyl-2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccccn1
InChIInChI=1S/C15H21N5OS/c1-5-20-13(11-8-6-7-9-16-11)18-19-14(20)22-10-12(21)17-15(2,3)4/h6-9H,5,10H2,1-4H3,(H,17,21)
InChIKeyAOSQLVUBXDEHRK-UHFFFAOYSA-N
XLogP2.37
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-phenyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 865893
N-phenyl-2-{[5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6461823
N-(2,4-difluorophenyl)-2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1265808
2-((4-ET-5-(2-Pyrazinyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-fluorophenyl)acetamide
CID 1994361
Isopropyl ((4-amino-5-(2-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetate
CID 934306
N-(2,5-Dimethylphenyl)-2-{[4-ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 663112
2-((4-ET-5-(2-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methylphenyl)acetamide
CID 1990711
N-(4-Fluorophenyl)-2-({5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4-(2-phenylethyl)-4H-1,2,4-triazol-3-YL}sulfanyl)acetamide
CID 5307605
N-(3-methylphenyl)-2-[(4-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 863993
2-(4-Amino-5-(2-pyridyl)-1,2,4-triazol-3-ylthio)acetamide
CID 934561
N-(4-Fluoro-phenyl)-2-(5-pyridin-4-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 967615
N-tert-butyl-2-{[4-ethyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1154989

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2120689) is N-tert-butyl-2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)NC(C)(C)C)nnc1-c1ccccn1.
What is the InChIKey of N-tert-butyl-2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is AOSQLVUBXDEHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS/c1-5-20-13(11-8-6-7-9-16-11)18-19-14(20)22-10-12(21)17-15(2,3)4/h6-9H,5,10H2,1-4H3,(H,17,21).
What are the key properties of N-tert-butyl-2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-tert-butyl-2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 319.43 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2120689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).