1,3-benzodioxol-5-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

C15H16N4O3 — CID 128991531

IUPAC1,3-benzodioxol-5-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCCCC1c1ncn[nH]1
InChIInChI=1S/C15H16N4O3/c20-15(10-4-5-12-13(7-10)22-9-21-12)19-6-2-1-3-11(19)14-16-8-17-18-14/h4-5,7-8,11H,1-3,6,9H2,(H,16,17,18)
InChIKeyJPAZPQYYISPCAG-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.90
Rot. Bonds2

About 1,3-benzodioxol-5-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

1,3-benzodioxol-5-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (PubChem CID 128991531) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
PubChem CID128991531
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name1,3-benzodioxol-5-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCCCC1c1ncn[nH]1
InChIInChI=1S/C15H16N4O3/c20-15(10-4-5-12-13(7-10)22-9-21-12)19-6-2-1-3-11(19)14-16-8-17-18-14/h4-5,7-8,11H,1-3,6,9H2,(H,16,17,18)
InChIKeyJPAZPQYYISPCAG-UHFFFAOYSA-N
XLogP1.90
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzodioxol-5-yl-[(2R)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone
CID 124976475
1-[4-[2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]phenyl]ethanone
CID 84594447
1,3-benzodioxol-5-yl-(2-pyridin-2-ylpiperidin-1-yl)methanone
CID 70759267
1,3-benzodioxol-5-yl-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 129491284
[4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129397844
[3-(hydroxymethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129351286
6-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 129398211
3-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]benzonitrile
CID 129397847
1,3-benzodioxol-5-yl-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 41183194
1H-pyrrol-2-yl-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 97332578
[4-(dimethylamino)-2-pyridinyl]-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129381722
1,3-benzodioxol-5-yl-[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methanone
CID 110103815

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (CID 128991531) is 1,3-benzodioxol-5-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCCCC1c1ncn[nH]1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is JPAZPQYYISPCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c20-15(10-4-5-12-13(7-10)22-9-21-12)19-6-2-1-3-11(19)14-16-8-17-18-14/h4-5,7-8,11H,1-3,6,9H2,(H,16,17,18).
What are the key properties of 1,3-benzodioxol-5-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 300.32 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 128991531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).