1,3-benzodioxol-5-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]methanone

C18H17N5O3 — CID 53203584

IUPAC1,3-benzodioxol-5-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(c2nnc3ccccn23)CC1
InChIInChI=1S/C18H17N5O3/c24-17(13-4-5-14-15(11-13)26-12-25-14)21-7-9-22(10-8-21)18-20-19-16-3-1-2-6-23(16)18/h1-6,11H,7-10,12H2
InChIKeyYMLRGFMSZZAZJL-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.42
Rot. Bonds2

About 1,3-benzodioxol-5-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]methanone (PubChem CID 53203584) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]methanone
PubChem CID53203584
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name1,3-benzodioxol-5-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCN(c2nnc3ccccn23)CC1
InChIInChI=1S/C18H17N5O3/c24-17(13-4-5-14-15(11-13)26-12-25-14)21-7-9-22(10-8-21)18-20-19-16-3-1-2-6-23(16)18/h1-6,11H,7-10,12H2
InChIKeyYMLRGFMSZZAZJL-UHFFFAOYSA-N
XLogP1.42
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1H-1,2,4-Triazol-5-amine, 1-(3,4-dimethoxybenzoyl)-3-(3-pyridinyl)-
CID 970336
4-[6-(3,4-Dimethoxyphenyl)imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 25121551
3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-6-yl]-N-(2-hydroxyethyl) benzamide
CID 135316062
CFTR activator 1
CID 163264127
N-{[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-B]pyridazin-3-YL]methyl}-3,4-dimethoxybenzamide
CID 91893465
N-(1,3-benzodioxol-5-ylmethyl)-6-bromopyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2240578
1-(1,3-Benzodioxol-5-ylcarbonyl)-4-(2-pyridinyl)piperazine
CID 2916912
N-(1,3-benzodioxol-5-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 2939359
3,4-dimethoxy-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)benzamide
CID 3547707
1,3-Benzodioxol-5-yl-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 4881276
N-{[6-chloro-8-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}-1,3-benzodioxole-5-carboxamide
CID 7692847
1-{3-[1-(1,3-Benzodioxol-5-ylcarbonyl)piperidin-3-yl]propanoyl}-4-pyridin-2-ylpiperazine
CID 16191052

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]methanone (CID 53203584) is 1,3-benzodioxol-5-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCN(c2nnc3ccccn23)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]methanone?
The InChIKey is YMLRGFMSZZAZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c24-17(13-4-5-14-15(11-13)26-12-25-14)21-7-9-22(10-8-21)18-20-19-16-3-1-2-6-23(16)18/h1-6,11H,7-10,12H2.
What are the key properties of 1,3-benzodioxol-5-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]methanone has a molecular weight of 351.37 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 53203584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).