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

C9H16N4OS — CID 139668653

IUPAC2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCCCCc1nc(SCC(=O)NC)n[nH]1
InChIInChI=1S/C9H16N4OS/c1-3-4-5-7-11-9(13-12-7)15-6-8(14)10-2/h3-6H2,1-2H3,(H,10,14)(H,11,12,13)
InChIKeyDBPMNBXLQKJOGO-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.99
Rot. Bonds6

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

2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (PubChem CID 139668653) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
PubChem CID139668653
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCCCCc1nc(SCC(=O)NC)n[nH]1
InChIInChI=1S/C9H16N4OS/c1-3-4-5-7-11-9(13-12-7)15-6-8(14)10-2/h3-6H2,1-2H3,(H,10,14)(H,11,12,13)
InChIKeyDBPMNBXLQKJOGO-UHFFFAOYSA-N
XLogP0.99
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (CID 139668653) is 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is CCCCc1nc(SCC(=O)NC)n[nH]1.
What is the InChIKey of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The InChIKey is DBPMNBXLQKJOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-3-4-5-7-11-9(13-12-7)15-6-8(14)10-2/h3-6H2,1-2H3,(H,10,14)(H,11,12,13).
What are the key properties of 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide has a molecular weight of 228.32 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 139668653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).