N-hexyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C11H20N4OS — CID 47115997

IUPACN-hexyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCCCNC(=O)CSc1nncn1C
InChIInChI=1S/C11H20N4OS/c1-3-4-5-6-7-12-10(16)8-17-11-14-13-9-15(11)2/h9H,3-8H2,1-2H3,(H,12,16)
InChIKeyOKMBXFKTNQCFIL-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.60
Rot. Bonds8

About N-hexyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-hexyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 47115997) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is N-hexyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-hexyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID47115997
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC NameN-hexyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCCCNC(=O)CSc1nncn1C
InChIInChI=1S/C11H20N4OS/c1-3-4-5-6-7-12-10(16)8-17-11-14-13-9-15(11)2/h9H,3-8H2,1-2H3,(H,12,16)
InChIKeyOKMBXFKTNQCFIL-UHFFFAOYSA-N
XLogP1.60
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-hexyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-hexyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 47115997) is N-hexyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-hexyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-hexyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCCCCNC(=O)CSc1nncn1C.
What is the InChIKey of N-hexyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is OKMBXFKTNQCFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-3-4-5-6-7-12-10(16)8-17-11-14-13-9-15(11)2/h9H,3-8H2,1-2H3,(H,12,16).
What are the key properties of N-hexyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-hexyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 256.37 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 47115997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).