3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2,2-dimethoxyethyl(methyl)amino]-3-pyridinyl]-1H-1,2,4-triazol-5-one

C21H27N5O5 — CID 135971865

IUPAC3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2,2-dimethoxyethyl(methyl)amino]-3-pyridinyl]-1H-1,2,4-triazol-5-one
SMILESCOC(CN(C)c1ccc(-n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=O)cn1)OC
InChIInChI=1S/C21H27N5O5/c1-12(2)14-8-15(17(28)9-16(14)27)20-23-24-21(29)26(20)13-6-7-18(22-10-13)25(3)11-19(30-4)31-5/h6-10,12,19,27-28H,11H2,1-5H3,(H,24,29)
InChIKeyHUJYJAFAOLJFPZ-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.21
Rot. Bonds8

About 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2,2-dimethoxyethyl(methyl)amino]-3-pyridinyl]-1H-1,2,4-triazol-5-one

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2,2-dimethoxyethyl(methyl)amino]-3-pyridinyl]-1H-1,2,4-triazol-5-one (PubChem CID 135971865) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2,2-dimethoxyethyl(methyl)amino]-3-pyridinyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2,2-dimethoxyethyl(methyl)amino]-3-pyridinyl]-1H-1,2,4-triazol-5-one
PubChem CID135971865
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2,2-dimethoxyethyl(methyl)amino]-3-pyridinyl]-1H-1,2,4-triazol-5-one
SMILESCOC(CN(C)c1ccc(-n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=O)cn1)OC
InChIInChI=1S/C21H27N5O5/c1-12(2)14-8-15(17(28)9-16(14)27)20-23-24-21(29)26(20)13-6-7-18(22-10-13)25(3)11-19(30-4)31-5/h6-10,12,19,27-28H,11H2,1-5H3,(H,24,29)
InChIKeyHUJYJAFAOLJFPZ-UHFFFAOYSA-N
XLogP2.21
TPSA125.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[2,2-dimethoxyethyl(methyl)amino]-3-pyridinyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2,2-dimethoxyethyl(methyl)amino]-3-pyridinyl]-1H-1,2,4-triazol-5-one (CID 135971865) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2,2-dimethoxyethyl(methyl)amino]-3-pyridinyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2,2-dimethoxyethyl(methyl)amino]-3-pyridinyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2,2-dimethoxyethyl(methyl)amino]-3-pyridinyl]-1H-1,2,4-triazol-5-one is COC(CN(C)c1ccc(-n2c(-c3cc(C(C)C)c(O)cc3O)n[nH]c2=O)cn1)OC.
What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2,2-dimethoxyethyl(methyl)amino]-3-pyridinyl]-1H-1,2,4-triazol-5-one?
The InChIKey is HUJYJAFAOLJFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5/c1-12(2)14-8-15(17(28)9-16(14)27)20-23-24-21(29)26(20)13-6-7-18(22-10-13)25(3)11-19(30-4)31-5/h6-10,12,19,27-28H,11H2,1-5H3,(H,24,29).
What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2,2-dimethoxyethyl(methyl)amino]-3-pyridinyl]-1H-1,2,4-triazol-5-one?
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2,2-dimethoxyethyl(methyl)amino]-3-pyridinyl]-1H-1,2,4-triazol-5-one has a molecular weight of 429.48 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2,2-dimethoxyethyl(methyl)amino]-3-pyridinyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135971865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).