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

C11H20N4OS — CID 139668625

IUPACN-ethyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCCc1nc(SCC(=O)NCC)n[nH]1
InChIInChI=1S/C11H20N4OS/c1-3-5-6-7-9-13-11(15-14-9)17-8-10(16)12-4-2/h3-8H2,1-2H3,(H,12,16)(H,13,14,15)
InChIKeyGKRSTUPQEADYIZ-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.77
Rot. Bonds8

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

N-ethyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 139668625) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is N-ethyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID139668625
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC NameN-ethyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCCCCc1nc(SCC(=O)NCC)n[nH]1
InChIInChI=1S/C11H20N4OS/c1-3-5-6-7-9-13-11(15-14-9)17-8-10(16)12-4-2/h3-8H2,1-2H3,(H,12,16)(H,13,14,15)
InChIKeyGKRSTUPQEADYIZ-UHFFFAOYSA-N
XLogP1.77
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.77
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 N-ethyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-ethyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 139668625) is N-ethyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-ethyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-ethyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCCCCc1nc(SCC(=O)NCC)n[nH]1.
What is the InChIKey of N-ethyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is GKRSTUPQEADYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-3-5-6-7-9-13-11(15-14-9)17-8-10(16)12-4-2/h3-8H2,1-2H3,(H,12,16)(H,13,14,15).
What are the key properties of N-ethyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-ethyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 256.37 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 139668625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).