2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide

C13H24N4O2S — CID 39965238

IUPAC2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CSc1nncn1CCCOC
InChIInChI=1S/C13H24N4O2S/c1-4-11(5-2)15-12(18)9-20-13-16-14-10-17(13)7-6-8-19-3/h10-11H,4-9H2,1-3H3,(H,15,18)
InChIKeyULAKTYBUKDZZBL-UHFFFAOYSA-N
MW300.43 g/mol
LogP1.71
Rot. Bonds10

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

2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide (PubChem CID 39965238) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
PubChem CID39965238
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC Name2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)CSc1nncn1CCCOC
InChIInChI=1S/C13H24N4O2S/c1-4-11(5-2)15-12(18)9-20-13-16-14-10-17(13)7-6-8-19-3/h10-11H,4-9H2,1-3H3,(H,15,18)
InChIKeyULAKTYBUKDZZBL-UHFFFAOYSA-N
XLogP1.71
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 51.71
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-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide?
The IUPAC name of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide (CID 39965238) is 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide?
The canonical SMILES for 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide is CCC(CC)NC(=O)CSc1nncn1CCCOC.
What is the InChIKey of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide?
The InChIKey is ULAKTYBUKDZZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-4-11(5-2)15-12(18)9-20-13-16-14-10-17(13)7-6-8-19-3/h10-11H,4-9H2,1-3H3,(H,15,18).
What are the key properties of 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide?
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide has a molecular weight of 300.43 g/mol, XLogP of 1.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide is sourced from PubChem (CID 39965238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).