2-butylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

C9H16N4OS — CID 60983700

IUPAC2-butylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESCCCCSCC(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H16N4OS/c1-2-3-4-15-6-9(14)10-5-8-11-7-12-13-8/h7H,2-6H2,1H3,(H,10,14)(H,11,12,13)
InChIKeyLMMGMAPTIJPXBF-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.95
Rot. Bonds7

About 2-butylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

2-butylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (PubChem CID 60983700) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-butylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-butylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
PubChem CID60983700
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name2-butylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESCCCCSCC(=O)NCc1ncn[nH]1
InChIInChI=1S/C9H16N4OS/c1-2-3-4-15-6-9(14)10-5-8-11-7-12-13-8/h7H,2-6H2,1H3,(H,10,14)(H,11,12,13)
InChIKeyLMMGMAPTIJPXBF-UHFFFAOYSA-N
XLogP0.95
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-butylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The IUPAC name of 2-butylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (CID 60983700) is 2-butylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-butylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The canonical SMILES for 2-butylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is CCCCSCC(=O)NCc1ncn[nH]1.
What is the InChIKey of 2-butylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The InChIKey is LMMGMAPTIJPXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-2-3-4-15-6-9(14)10-5-8-11-7-12-13-8/h7H,2-6H2,1H3,(H,10,14)(H,11,12,13).
What are the key properties of 2-butylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
2-butylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide has a molecular weight of 228.32 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is sourced from PubChem (CID 60983700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).