3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-one

C22H27N5O5 — CID 135971847

IUPAC3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(OCCN3CCOCC3)nc2)c(O)cc1O
InChIInChI=1S/C22H27N5O5/c1-14(2)16-11-17(19(29)12-18(16)28)21-24-25-22(30)27(21)15-3-4-20(23-13-15)32-10-7-26-5-8-31-9-6-26/h3-4,11-14,28-29H,5-10H2,1-2H3,(H,25,30)
InChIKeyRNDKZFADMQHEFE-UHFFFAOYSA-N
MW441.49 g/mol
LogP1.87
Rot. Bonds7

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

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-one (PubChem CID 135971847) has the molecular formula C22H27N5O5 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-one
PubChem CID135971847
Molecular FormulaC22H27N5O5
Molecular Weight441.49 g/mol
Exact Mass441.20
IUPAC Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(OCCN3CCOCC3)nc2)c(O)cc1O
InChIInChI=1S/C22H27N5O5/c1-14(2)16-11-17(19(29)12-18(16)28)21-24-25-22(30)27(21)15-3-4-20(23-13-15)32-10-7-26-5-8-31-9-6-26/h3-4,11-14,28-29H,5-10H2,1-2H3,(H,25,30)
InChIKeyRNDKZFADMQHEFE-UHFFFAOYSA-N
XLogP1.87
TPSA125.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

5-hydroxy-4-(5-hydroxy-4-(6-morpholinopyridin-3-yl)-4H-1,2,4-triazol-3-yl)-2-isopropylphenyl dihydrogen phosphate
CID 135903102
2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]acetic acid
CID 135971800
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(dimethylamino)-3-pyridinyl]-1H-1,2,4-triazol-5-one
CID 135971807
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-1,2,4-triazol-5-one
CID 135971823
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-1H-1,2,4-triazol-5-one
CID 135971825
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one
CID 135971852
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
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-1H-1,2,4-triazol-5-one
CID 135971864
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
5-methyl-4-{6-[4-methyl-3-(trifluoromethoxy)phenoxy]pyridin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 90023954
3-(4-methyl-2-phenylmethoxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one
CID 58385253
3-[4-[methyl(phenylmethoxy)phosphoryl]oxy-2-phenylmethoxy-5-propan-2-ylphenyl]-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one
CID 58385256

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-one (CID 135971847) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(2-morpholin-4-ylethoxy)-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-morpholin-4-ylethoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-one is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(OCCN3CCOCC3)nc2)c(O)cc1O.
What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-one?
The InChIKey is RNDKZFADMQHEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5/c1-14(2)16-11-17(19(29)12-18(16)28)21-24-25-22(30)27(21)15-3-4-20(23-13-15)32-10-7-26-5-8-31-9-6-26/h3-4,11-14,28-29H,5-10H2,1-2H3,(H,25,30).
What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-one?
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-one has a molecular weight of 441.49 g/mol, XLogP of 1.87, 7 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-morpholin-4-ylethoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135971847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).