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

C17H16N4O3 — CID 50975593

IUPAC3-(2-anilinoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CCNc2ccccc2)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N4O3/c22-17-20-19-16(8-9-18-12-4-2-1-3-5-12)21(17)13-6-7-14-15(10-13)24-11-23-14/h1-7,10,18H,8-9,11H2,(H,20,22)
InChIKeyNSDLPOJUIHBPST-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.94
Rot. Bonds5

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

3-(2-anilinoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one (PubChem CID 50975593) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-(2-anilinoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-anilinoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one
PubChem CID50975593
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name3-(2-anilinoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CCNc2ccccc2)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N4O3/c22-17-20-19-16(8-9-18-12-4-2-1-3-5-12)21(17)13-6-7-14-15(10-13)24-11-23-14/h1-7,10,18H,8-9,11H2,(H,20,22)
InChIKeyNSDLPOJUIHBPST-UHFFFAOYSA-N
XLogP1.94
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1H-1,2,4-triazol-5-one
CID 166452097
4-(1,3-benzodioxol-5-yl)-3-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-5-one
CID 50955734
3-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 166452090
4-(1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 17372043
3-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-1H-1,2,4-triazol-5-one
CID 166452094
2-[2-[4-(1,3-benzodioxol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]ethyl]phthalazin-1-one
CID 5304580
3-(1,3-benzodioxol-5-yl)-6-sulfanylidene-1,3,5-triazinane-2,4-dione
CID 155805022
1-(1,3-benzodioxol-5-yl)-5-fluoro-6-hydroxypyrimidine-2,4-dione
CID 112599046
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanyl-1H-1,2,4-triazol-5-one
CID 2747122
1-(1,3-benzodioxol-5-yl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 115946521
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-benzylpiperazin-1-yl)aniline
CID 19644583
5-acetyl-3-(1,3-benzodioxol-5-yl)-1H-pyrimidine-2,4-dione
CID 80643686

Frequently Asked Questions

What is the IUPAC name of 3-(2-anilinoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-anilinoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one (CID 50975593) is 3-(2-anilinoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-anilinoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-anilinoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one is O=c1[nH]nc(CCNc2ccccc2)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(2-anilinoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is NSDLPOJUIHBPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c22-17-20-19-16(8-9-18-12-4-2-1-3-5-12)21(17)13-6-7-14-15(10-13)24-11-23-14/h1-7,10,18H,8-9,11H2,(H,20,22).
What are the key properties of 3-(2-anilinoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one?
3-(2-anilinoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 324.34 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-anilinoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 50975593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).