3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-methoxyethyl(methyl)amino]-1-oxidopyridin-1-ium-3-yl]-1H-1,2,4-triazol-5-one

C20H25N5O5 — CID 135971854

IUPAC3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-methoxyethyl(methyl)amino]-1-oxidopyridin-1-ium-3-yl]-1H-1,2,4-triazol-5-one
SMILESCOCCN(C)c1ccc(-n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=O)c[n+]1[O-]
InChIInChI=1S/C20H25N5O5/c1-12(2)14-9-15(17(27)10-16(14)26)19-21-22-20(28)25(19)13-5-6-18(24(29)11-13)23(3)7-8-30-4/h5-6,9-12,26-27H,7-8H2,1-4H3,(H,22,28)
InChIKeyIHPUUJFOAVJHJO-UHFFFAOYSA-N
MW415.45 g/mol
LogP1.48
Rot. Bonds7

About 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-methoxyethyl(methyl)amino]-1-oxidopyridin-1-ium-3-yl]-1H-1,2,4-triazol-5-one

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-methoxyethyl(methyl)amino]-1-oxidopyridin-1-ium-3-yl]-1H-1,2,4-triazol-5-one (PubChem CID 135971854) has the molecular formula C20H25N5O5 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-methoxyethyl(methyl)amino]-1-oxidopyridin-1-ium-3-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-methoxyethyl(methyl)amino]-1-oxidopyridin-1-ium-3-yl]-1H-1,2,4-triazol-5-one
PubChem CID135971854
Molecular FormulaC20H25N5O5
Molecular Weight415.45 g/mol
Exact Mass415.19
IUPAC Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-methoxyethyl(methyl)amino]-1-oxidopyridin-1-ium-3-yl]-1H-1,2,4-triazol-5-one
SMILESCOCCN(C)c1ccc(-n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=O)c[n+]1[O-]
InChIInChI=1S/C20H25N5O5/c1-12(2)14-9-15(17(27)10-16(14)26)19-21-22-20(28)25(19)13-5-6-18(24(29)11-13)23(3)7-8-30-4/h5-6,9-12,26-27H,7-8H2,1-4H3,(H,22,28)
InChIKeyIHPUUJFOAVJHJO-UHFFFAOYSA-N
XLogP1.48
TPSA130.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-methoxyethyl(methyl)amino]-1-oxidopyridin-1-ium-3-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-methoxyethyl(methyl)amino]-1-oxidopyridin-1-ium-3-yl]-1H-1,2,4-triazol-5-one (CID 135971854) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-methoxyethyl(methyl)amino]-1-oxidopyridin-1-ium-3-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-methoxyethyl(methyl)amino]-1-oxidopyridin-1-ium-3-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-methoxyethyl(methyl)amino]-1-oxidopyridin-1-ium-3-yl]-1H-1,2,4-triazol-5-one is COCCN(C)c1ccc(-n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=O)c[n+]1[O-].
What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-methoxyethyl(methyl)amino]-1-oxidopyridin-1-ium-3-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is IHPUUJFOAVJHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5/c1-12(2)14-9-15(17(27)10-16(14)26)19-21-22-20(28)25(19)13-5-6-18(24(29)11-13)23(3)7-8-30-4/h5-6,9-12,26-27H,7-8H2,1-4H3,(H,22,28).
What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-methoxyethyl(methyl)amino]-1-oxidopyridin-1-ium-3-yl]-1H-1,2,4-triazol-5-one?
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-methoxyethyl(methyl)amino]-1-oxidopyridin-1-ium-3-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 415.45 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-methoxyethyl(methyl)amino]-1-oxidopyridin-1-ium-3-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135971854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).