3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,2,4-triazol-5-one

C11H13N3O4 — CID 78300787

IUPAC3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,2,4-triazol-5-one
SMILESCOc1cc(C2N=NC(=O)N2)cc(OC)c1OC
InChIInChI=1S/C11H13N3O4/c1-16-7-4-6(10-12-11(15)14-13-10)5-8(17-2)9(7)18-3/h4-5,10H,1-3H3,(H,12,15)
InChIKeyVPYZFTVOBCVVKR-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.89
Rot. Bonds4

About 3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,2,4-triazol-5-one

3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,2,4-triazol-5-one (PubChem CID 78300787) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,2,4-triazol-5-one
PubChem CID78300787
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,2,4-triazol-5-one
SMILESCOc1cc(C2N=NC(=O)N2)cc(OC)c1OC
InChIInChI=1S/C11H13N3O4/c1-16-7-4-6(10-12-11(15)14-13-10)5-8(17-2)9(7)18-3/h4-5,10H,1-3H3,(H,12,15)
InChIKeyVPYZFTVOBCVVKR-UHFFFAOYSA-N
XLogP1.89
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-bis(3,4,5-trimethoxyphenyl)thian-4-one
CID 154121584
(2R)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
CID 747825
(2S,3R)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid
CID 97034964
(2R,3S)-5-oxo-2-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylic acid
CID 97034967
2-amino-4-(3,4,5-trimethoxyphenyl)-1,4-dihydroimidazol-5-one
CID 82996110
(1R,2R,4S,5S)-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one
CID 71473110
(5R,6R)-5-nitro-6-(3,4,5-trimethoxyphenyl)piperidin-2-one
CID 674181
(3S)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 102288826
1,2,3-trimethoxy-5-[(1R,3R)-2-methoxy-3-(3,4,5-trimethoxyphenyl)cyclopentyl]benzene
CID 15004762
prop-2-enyl 4-methyl-2-oxo-6-(3,4,5-trimethoxyphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921131
(2S,5R)-2-methyl-5-(3,4,5-trimethoxyphenyl)oxolane
CID 142954682
3-ethyl-2-(3,4,5-trimethoxyphenyl)pyrrolidine
CID 5112022

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,2,4-triazol-5-one (CID 78300787) is 3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,2,4-triazol-5-one is COc1cc(C2N=NC(=O)N2)cc(OC)c1OC.
What is the InChIKey of 3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is VPYZFTVOBCVVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-16-7-4-6(10-12-11(15)14-13-10)5-8(17-2)9(7)18-3/h4-5,10H,1-3H3,(H,12,15).
What are the key properties of 3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,2,4-triazol-5-one?
3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 251.24 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 78300787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).