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

C16H13N3O3 — CID 166452097

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cc2ccc3c(c2)OCO3)n1-c1ccccc1
InChIInChI=1S/C16H13N3O3/c20-16-18-17-15(19(16)12-4-2-1-3-5-12)9-11-6-7-13-14(8-11)22-10-21-13/h1-8H,9-10H2,(H,18,20)
InChIKeyMUCBQWABPDFGKP-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.88
Rot. Bonds3

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

3-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 166452097) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1H-1,2,4-triazol-5-one
PubChem CID166452097
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(Cc2ccc3c(c2)OCO3)n1-c1ccccc1
InChIInChI=1S/C16H13N3O3/c20-16-18-17-15(19(16)12-4-2-1-3-5-12)9-11-6-7-13-14(8-11)22-10-21-13/h1-8H,9-10H2,(H,18,20)
InChIKeyMUCBQWABPDFGKP-UHFFFAOYSA-N
XLogP1.88
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-benzyl-1H-1,2,4-triazol-5-one
CID 166452094
3-[(3-aminophenyl)methyl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 102655299
3-(2-anilinoethyl)-4-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-5-one
CID 50975593
4-(1,3-benzodioxol-5-yl)-3-(piperidin-1-ylmethyl)-1H-1,2,4-triazol-5-one
CID 50955734
4-(1,3-benzodioxol-5-yl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 17372043
2-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-5-piperidin-4-yl-1,2,4-triazol-3-one;hydrochloride
CID 154884953
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-phenylquinazolin-4-one
CID 122175178
methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1-phenylquinoline-2-carboxylate
CID 25181855
4-phenyl-3-(thiomorpholin-4-ylmethyl)-1H-1,2,4-triazol-5-one
CID 139238180
3-[(4-chlorophenyl)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11335642
3-[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)phenyl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 11280919

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1H-1,2,4-triazol-5-one (CID 166452097) is 3-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1H-1,2,4-triazol-5-one is O=c1[nH]nc(Cc2ccc3c(c2)OCO3)n1-c1ccccc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is MUCBQWABPDFGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c20-16-18-17-15(19(16)12-4-2-1-3-5-12)9-11-6-7-13-14(8-11)22-10-21-13/h1-8H,9-10H2,(H,18,20).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1H-1,2,4-triazol-5-one?
3-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 295.30 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 166452097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).