3-(1,3-benzodioxol-5-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpropanamide

C17H20N4O3 — CID 53498845

IUPAC3-(1,3-benzodioxol-5-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpropanamide
SMILESCN(Cc1nnc2n1CCC2)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H20N4O3/c1-20(10-16-19-18-15-3-2-8-21(15)16)17(22)7-5-12-4-6-13-14(9-12)24-11-23-13/h4,6,9H,2-3,5,7-8,10-11H2,1H3
InChIKeyKHDQOIFATGZTEN-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.54
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpropanamide

3-(1,3-benzodioxol-5-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpropanamide (PubChem CID 53498845) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpropanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpropanamide
PubChem CID53498845
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpropanamide
SMILESCN(Cc1nnc2n1CCC2)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H20N4O3/c1-20(10-16-19-18-15-3-2-8-21(15)16)17(22)7-5-12-4-6-13-14(9-12)24-11-23-13/h4,6,9H,2-3,5,7-8,10-11H2,1H3
InChIKeyKHDQOIFATGZTEN-UHFFFAOYSA-N
XLogP1.54
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpropanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpropanamide (CID 53498845) is 3-(1,3-benzodioxol-5-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpropanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpropanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpropanamide is CN(Cc1nnc2n1CCC2)C(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpropanamide?
The InChIKey is KHDQOIFATGZTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-20(10-16-19-18-15-3-2-8-21(15)16)17(22)7-5-12-4-6-13-14(9-12)24-11-23-13/h4,6,9H,2-3,5,7-8,10-11H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpropanamide?
3-(1,3-benzodioxol-5-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpropanamide has a molecular weight of 328.37 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpropanamide is sourced from PubChem (CID 53498845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).