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

C11H13N3O4 — CID 135463958

IUPAC3-(3,4,5-trimethoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOc1cc(-c2n[nH]c(=O)[nH]2)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/h4-5H,1-3H3,(H2,12,13,14,15)
InChIKeyITZKQCRVJLEYCF-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.79
Rot. Bonds4

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

3-(3,4,5-trimethoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135463958) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-(3,4,5-trimethoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(3,4,5-trimethoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID135463958
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name3-(3,4,5-trimethoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESCOc1cc(-c2n[nH]c(=O)[nH]2)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/h4-5H,1-3H3,(H2,12,13,14,15)
InChIKeyITZKQCRVJLEYCF-UHFFFAOYSA-N
XLogP0.79
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trimethoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(3,4,5-trimethoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 135463958) is 3-(3,4,5-trimethoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(3,4,5-trimethoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(3,4,5-trimethoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one is COc1cc(-c2n[nH]c(=O)[nH]2)cc(OC)c1OC.
What is the InChIKey of 3-(3,4,5-trimethoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is ITZKQCRVJLEYCF-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/h4-5H,1-3H3,(H2,12,13,14,15).
What are the key properties of 3-(3,4,5-trimethoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(3,4,5-trimethoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 251.24 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5-trimethoxyphenyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135463958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).