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

C10H18N4O2S — CID 9379448

IUPAC2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)acetamide
SMILESCCn1cnnc1SCC(=O)NCCCOC
InChIInChI=1S/C10H18N4O2S/c1-3-14-8-12-13-10(14)17-7-9(15)11-5-4-6-16-2/h8H,3-7H2,1-2H3,(H,11,15)
InChIKeyJKQDNYNBXDRNQJ-UHFFFAOYSA-N
MW258.35 g/mol
LogP0.54
Rot. Bonds8

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

2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)acetamide (PubChem CID 9379448) has the molecular formula C10H18N4O2S and a molecular weight of 258.35 g/mol. Its IUPAC name is 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)acetamide
PubChem CID9379448
Molecular FormulaC10H18N4O2S
Molecular Weight258.35 g/mol
Exact Mass258.12
IUPAC Name2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)acetamide
SMILESCCn1cnnc1SCC(=O)NCCCOC
InChIInChI=1S/C10H18N4O2S/c1-3-14-8-12-13-10(14)17-7-9(15)11-5-4-6-16-2/h8H,3-7H2,1-2H3,(H,11,15)
InChIKeyJKQDNYNBXDRNQJ-UHFFFAOYSA-N
XLogP0.54
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)acetamide (CID 9379448) is 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)acetamide is CCn1cnnc1SCC(=O)NCCCOC.
What is the InChIKey of 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)acetamide?
The InChIKey is JKQDNYNBXDRNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O2S/c1-3-14-8-12-13-10(14)17-7-9(15)11-5-4-6-16-2/h8H,3-7H2,1-2H3,(H,11,15).
What are the key properties of 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)acetamide?
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)acetamide has a molecular weight of 258.35 g/mol, XLogP of 0.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 9379448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).