2-[2-(diethylamino)ethylsulfanyl]-N-[(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]acetamide

C16H25N5OS — CID 126827491

IUPAC2-[2-(diethylamino)ethylsulfanyl]-N-[(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]acetamide
SMILESCCN(CC)CCSCC(=O)NCc1nnc2ccc(C)cn12
InChIInChI=1S/C16H25N5OS/c1-4-20(5-2)8-9-23-12-16(22)17-10-15-19-18-14-7-6-13(3)11-21(14)15/h6-7,11H,4-5,8-10,12H2,1-3H3,(H,17,22)
InChIKeySFYGODHXVCGFEI-UHFFFAOYSA-N
MW335.48 g/mol
LogP1.73
Rot. Bonds9

About 2-[2-(diethylamino)ethylsulfanyl]-N-[(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]acetamide

2-[2-(diethylamino)ethylsulfanyl]-N-[(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]acetamide (PubChem CID 126827491) has the molecular formula C16H25N5OS and a molecular weight of 335.48 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethylsulfanyl]-N-[(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(diethylamino)ethylsulfanyl]-N-[(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]acetamide
PubChem CID126827491
Molecular FormulaC16H25N5OS
Molecular Weight335.48 g/mol
Exact Mass335.18
IUPAC Name2-[2-(diethylamino)ethylsulfanyl]-N-[(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]acetamide
SMILESCCN(CC)CCSCC(=O)NCc1nnc2ccc(C)cn12
InChIInChI=1S/C16H25N5OS/c1-4-20(5-2)8-9-23-12-16(22)17-10-15-19-18-14-7-6-13(3)11-21(14)15/h6-7,11H,4-5,8-10,12H2,1-3H3,(H,17,22)
InChIKeySFYGODHXVCGFEI-UHFFFAOYSA-N
XLogP1.73
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-N-[(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]acetamide?
The IUPAC name of 2-[2-(diethylamino)ethylsulfanyl]-N-[(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]acetamide (CID 126827491) is 2-[2-(diethylamino)ethylsulfanyl]-N-[(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]acetamide.
What is the SMILES notation for 2-[2-(diethylamino)ethylsulfanyl]-N-[(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]acetamide?
The canonical SMILES for 2-[2-(diethylamino)ethylsulfanyl]-N-[(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]acetamide is CCN(CC)CCSCC(=O)NCc1nnc2ccc(C)cn12.
What is the InChIKey of 2-[2-(diethylamino)ethylsulfanyl]-N-[(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]acetamide?
The InChIKey is SFYGODHXVCGFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5OS/c1-4-20(5-2)8-9-23-12-16(22)17-10-15-19-18-14-7-6-13(3)11-21(14)15/h6-7,11H,4-5,8-10,12H2,1-3H3,(H,17,22).
What are the key properties of 2-[2-(diethylamino)ethylsulfanyl]-N-[(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]acetamide?
2-[2-(diethylamino)ethylsulfanyl]-N-[(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]acetamide has a molecular weight of 335.48 g/mol, XLogP of 1.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethylsulfanyl]-N-[(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]acetamide is sourced from PubChem (CID 126827491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).