2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide

C9H16N4OS — CID 134000058

IUPAC2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide
SMILESCCc1nc(SC(C)C(=O)N(C)C)n[nH]1
InChIInChI=1S/C9H16N4OS/c1-5-7-10-9(12-11-7)15-6(2)8(14)13(3)4/h6H,5H2,1-4H3,(H,10,11,12)
InChIKeyGNLYQVNFWVGAGH-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.94
Rot. Bonds4

About 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide

2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide (PubChem CID 134000058) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide
PubChem CID134000058
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide
SMILESCCc1nc(SC(C)C(=O)N(C)C)n[nH]1
InChIInChI=1S/C9H16N4OS/c1-5-7-10-9(12-11-7)15-6(2)8(14)13(3)4/h6H,5H2,1-4H3,(H,10,11,12)
InChIKeyGNLYQVNFWVGAGH-UHFFFAOYSA-N
XLogP0.94
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide?
The IUPAC name of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide (CID 134000058) is 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide.
What is the SMILES notation for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide?
The canonical SMILES for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide is CCc1nc(SC(C)C(=O)N(C)C)n[nH]1.
What is the InChIKey of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide?
The InChIKey is GNLYQVNFWVGAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-5-7-10-9(12-11-7)15-6(2)8(14)13(3)4/h6H,5H2,1-4H3,(H,10,11,12).
What are the key properties of 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide?
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide has a molecular weight of 228.32 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylpropanamide is sourced from PubChem (CID 134000058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).