N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide

C14H16N4O3 — CID 51077255

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)NCc1ccc2c(c1)OCCO2)n1cncn1
InChIInChI=1S/C14H16N4O3/c1-10(18-9-15-8-17-18)14(19)16-7-11-2-3-12-13(6-11)21-5-4-20-12/h2-3,6,8-10H,4-5,7H2,1H3,(H,16,19)
InChIKeyAXVZMHICBWWHII-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.93
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 51077255) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID51077255
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)NCc1ccc2c(c1)OCCO2)n1cncn1
InChIInChI=1S/C14H16N4O3/c1-10(18-9-15-8-17-18)14(19)16-7-11-2-3-12-13(6-11)21-5-4-20-12/h2-3,6,8-10H,4-5,7H2,1H3,(H,16,19)
InChIKeyAXVZMHICBWWHII-UHFFFAOYSA-N
XLogP0.93
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide (CID 51077255) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide is CC(C(=O)NCc1ccc2c(c1)OCCO2)n1cncn1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is AXVZMHICBWWHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-10(18-9-15-8-17-18)14(19)16-7-11-2-3-12-13(6-11)21-5-4-20-12/h2-3,6,8-10H,4-5,7H2,1H3,(H,16,19).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 288.31 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 51077255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).