2-[4-(1,3-benzodioxol-5-yl)-3-butyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-hydroxypropyl)acetamide

C18H24N4O5 — CID 70721748

IUPAC2-[4-(1,3-benzodioxol-5-yl)-3-butyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-hydroxypropyl)acetamide
SMILESCCCCc1nn(CC(=O)NCC(C)O)c(=O)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C18H24N4O5/c1-3-4-5-16-20-21(10-17(24)19-9-12(2)23)18(25)22(16)13-6-7-14-15(8-13)27-11-26-14/h6-8,12,23H,3-5,9-11H2,1-2H3,(H,19,24)
InChIKeyGHNNCCOYUVCDMR-UHFFFAOYSA-N
MW376.41 g/mol
LogP0.60
Rot. Bonds8

About 2-[4-(1,3-benzodioxol-5-yl)-3-butyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-hydroxypropyl)acetamide

2-[4-(1,3-benzodioxol-5-yl)-3-butyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-hydroxypropyl)acetamide (PubChem CID 70721748) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-3-butyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-hydroxypropyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-3-butyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-hydroxypropyl)acetamide
PubChem CID70721748
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-3-butyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-hydroxypropyl)acetamide
SMILESCCCCc1nn(CC(=O)NCC(C)O)c(=O)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C18H24N4O5/c1-3-4-5-16-20-21(10-17(24)19-9-12(2)23)18(25)22(16)13-6-7-14-15(8-13)27-11-26-14/h6-8,12,23H,3-5,9-11H2,1-2H3,(H,19,24)
InChIKeyGHNNCCOYUVCDMR-UHFFFAOYSA-N
XLogP0.60
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-3-butyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-hydroxypropyl)acetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-3-butyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-hydroxypropyl)acetamide (CID 70721748) is 2-[4-(1,3-benzodioxol-5-yl)-3-butyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-hydroxypropyl)acetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-3-butyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-hydroxypropyl)acetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-3-butyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-hydroxypropyl)acetamide is CCCCc1nn(CC(=O)NCC(C)O)c(=O)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-3-butyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-hydroxypropyl)acetamide?
The InChIKey is GHNNCCOYUVCDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5/c1-3-4-5-16-20-21(10-17(24)19-9-12(2)23)18(25)22(16)13-6-7-14-15(8-13)27-11-26-14/h6-8,12,23H,3-5,9-11H2,1-2H3,(H,19,24).
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-3-butyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-hydroxypropyl)acetamide?
2-[4-(1,3-benzodioxol-5-yl)-3-butyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-hydroxypropyl)acetamide has a molecular weight of 376.41 g/mol, XLogP of 0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-3-butyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-hydroxypropyl)acetamide is sourced from PubChem (CID 70721748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).