4-(1,3-benzodioxol-5-yl)-3-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-5-one

C15H18N4O3 — CID 50955734

IUPAC4-(1,3-benzodioxol-5-yl)-3-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCCCC2)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C15H18N4O3/c20-15-17-16-14(9-18-6-2-1-3-7-18)19(15)11-4-5-12-13(8-11)22-10-21-12/h4-5,8H,1-3,6-7,9-10H2,(H,17,20)
InChIKeyYNUYBQLPXSDFBL-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.28
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yl)-3-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-5-one

4-(1,3-benzodioxol-5-yl)-3-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-5-one (PubChem CID 50955734) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-3-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-5-one
PubChem CID50955734
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name4-(1,3-benzodioxol-5-yl)-3-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCCCC2)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C15H18N4O3/c20-15-17-16-14(9-18-6-2-1-3-7-18)19(15)11-4-5-12-13(8-11)22-10-21-12/h4-5,8H,1-3,6-7,9-10H2,(H,17,20)
InChIKeyYNUYBQLPXSDFBL-UHFFFAOYSA-N
XLogP1.28
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-anilinoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one
CID 50975593
3-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 166452090
3-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1H-1,2,4-triazol-5-one
CID 166452097
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
3-(1,3-benzodioxol-5-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione
CID 155805022
1-(1,3-benzodioxol-5-yl)piperidine
CID 15712176
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one
CID 2747122
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40967931
3-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-1H-1,2,4-triazol-5-one
CID 166452094
4-(1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 17372043
4-(1,3-benzodioxol-5-yl)-2-(piperidin-1-ylmethyl)-1,3-thiazole
CID 84566810
1-(1,3-benzodioxol-5-yl)-5-fluoro-6-hydroxypyrimidine-2,4-dione
CID 112599046

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-5-one (CID 50955734) is 4-(1,3-benzodioxol-5-yl)-3-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-3-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-3-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(CN2CCCCC2)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-3-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-5-one?
The InChIKey is YNUYBQLPXSDFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c20-15-17-16-14(9-18-6-2-1-3-7-18)19(15)11-4-5-12-13(8-11)22-10-21-12/h4-5,8H,1-3,6-7,9-10H2,(H,17,20).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-5-one?
4-(1,3-benzodioxol-5-yl)-3-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-5-one has a molecular weight of 302.33 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-3-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50955734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).