2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide

C20H28N4O2S — CID 3226607

IUPAC2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
SMILESCCCCNC(=O)CSc1nnc(Cc2ccccc2)n1CC1CCCO1
InChIInChI=1S/C20H28N4O2S/c1-2-3-11-21-19(25)15-27-20-23-22-18(13-16-8-5-4-6-9-16)24(20)14-17-10-7-12-26-17/h4-6,8-9,17H,2-3,7,10-15H2,1H3,(H,21,25)
InChIKeyXONVMXURVKUHMB-UHFFFAOYSA-N
MW388.54 g/mol
LogP3.06
Rot. Bonds10

About 2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide

2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide (PubChem CID 3226607) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
PubChem CID3226607
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
SMILESCCCCNC(=O)CSc1nnc(Cc2ccccc2)n1CC1CCCO1
InChIInChI=1S/C20H28N4O2S/c1-2-3-11-21-19(25)15-27-20-23-22-18(13-16-8-5-4-6-9-16)24(20)14-17-10-7-12-26-17/h4-6,8-9,17H,2-3,7,10-15H2,1H3,(H,21,25)
InChIKeyXONVMXURVKUHMB-UHFFFAOYSA-N
XLogP3.06
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 53.06
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-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide?
The IUPAC name of 2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide (CID 3226607) is 2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide.
What is the SMILES notation for 2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide?
The canonical SMILES for 2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide is CCCCNC(=O)CSc1nnc(Cc2ccccc2)n1CC1CCCO1.
What is the InChIKey of 2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide?
The InChIKey is XONVMXURVKUHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-2-3-11-21-19(25)15-27-20-23-22-18(13-16-8-5-4-6-9-16)24(20)14-17-10-7-12-26-17/h4-6,8-9,17H,2-3,7,10-15H2,1H3,(H,21,25).
What are the key properties of 2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide?
2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide has a molecular weight of 388.54 g/mol, XLogP of 3.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide is sourced from PubChem (CID 3226607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).