1-benzyl-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]triazole-4-carboxamide

C20H19ClN4O3 — CID 31031809

IUPAC1-benzyl-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]triazole-4-carboxamide
SMILESO=C(NCCc1cc(Cl)c2c(c1)OCCO2)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C20H19ClN4O3/c21-16-10-15(11-18-19(16)28-9-8-27-18)6-7-22-20(26)17-13-25(24-23-17)12-14-4-2-1-3-5-14/h1-5,10-11,13H,6-9,12H2,(H,22,26)
InChIKeyHXIHWHGTTOUFGD-UHFFFAOYSA-N
MW398.85 g/mol
LogP2.72
Rot. Bonds6

About 1-benzyl-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]triazole-4-carboxamide

1-benzyl-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]triazole-4-carboxamide (PubChem CID 31031809) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is 1-benzyl-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]triazole-4-carboxamide
PubChem CID31031809
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Name1-benzyl-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]triazole-4-carboxamide
SMILESO=C(NCCc1cc(Cl)c2c(c1)OCCO2)c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C20H19ClN4O3/c21-16-10-15(11-18-19(16)28-9-8-27-18)6-7-22-20(26)17-13-25(24-23-17)12-14-4-2-1-3-5-14/h1-5,10-11,13H,6-9,12H2,(H,22,26)
InChIKeyHXIHWHGTTOUFGD-UHFFFAOYSA-N
XLogP2.72
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]triazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]triazole-4-carboxamide (CID 31031809) is 1-benzyl-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]triazole-4-carboxamide is O=C(NCCc1cc(Cl)c2c(c1)OCCO2)c1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-benzyl-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]triazole-4-carboxamide?
The InChIKey is HXIHWHGTTOUFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c21-16-10-15(11-18-19(16)28-9-8-27-18)6-7-22-20(26)17-13-25(24-23-17)12-14-4-2-1-3-5-14/h1-5,10-11,13H,6-9,12H2,(H,22,26).
What are the key properties of 1-benzyl-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]triazole-4-carboxamide?
1-benzyl-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]triazole-4-carboxamide has a molecular weight of 398.85 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 31031809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).