3-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]propanamide

C17H15N5O3 — CID 51098000

IUPAC3-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)Nc1cccnc1-n1cncn1
InChIInChI=1S/C17H15N5O3/c23-16(6-4-12-3-5-14-15(8-12)25-11-24-14)21-13-2-1-7-19-17(13)22-10-18-9-20-22/h1-3,5,7-10H,4,6,11H2,(H,21,23)
InChIKeyISXJXIRYYXWLFG-UHFFFAOYSA-N
MW337.34 g/mol
LogP1.96
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]propanamide (PubChem CID 51098000) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]propanamide
PubChem CID51098000
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)Nc1cccnc1-n1cncn1
InChIInChI=1S/C17H15N5O3/c23-16(6-4-12-3-5-14-15(8-12)25-11-24-14)21-13-2-1-7-19-17(13)22-10-18-9-20-22/h1-3,5,7-10H,4,6,11H2,(H,21,23)
InChIKeyISXJXIRYYXWLFG-UHFFFAOYSA-N
XLogP1.96
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]propanamide (CID 51098000) is 3-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]propanamide is O=C(CCc1ccc2c(c1)OCO2)Nc1cccnc1-n1cncn1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]propanamide?
The InChIKey is ISXJXIRYYXWLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3/c23-16(6-4-12-3-5-14-15(8-12)25-11-24-14)21-13-2-1-7-19-17(13)22-10-18-9-20-22/h1-3,5,7-10H,4,6,11H2,(H,21,23).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]propanamide has a molecular weight of 337.34 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]propanamide is sourced from PubChem (CID 51098000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).