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

C20H23N5O4 — CID 135971852

IUPAC3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N3CCOCC3)nc2)c(O)cc1O
InChIInChI=1S/C20H23N5O4/c1-12(2)14-9-15(17(27)10-16(14)26)19-22-23-20(28)25(19)13-3-4-18(21-11-13)24-5-7-29-8-6-24/h3-4,9-12,26-27H,5-8H2,1-2H3,(H,23,28)
InChIKeyWVCGITYQLKZUPL-UHFFFAOYSA-N
MW397.44 g/mol
LogP1.99
Rot. Bonds4

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

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one (PubChem CID 135971852) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one
PubChem CID135971852
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N3CCOCC3)nc2)c(O)cc1O
InChIInChI=1S/C20H23N5O4/c1-12(2)14-9-15(17(27)10-16(14)26)19-22-23-20(28)25(19)13-3-4-18(21-11-13)24-5-7-29-8-6-24/h3-4,9-12,26-27H,5-8H2,1-2H3,(H,23,28)
InChIKeyWVCGITYQLKZUPL-UHFFFAOYSA-N
XLogP1.99
TPSA116.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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-(2-morpholin-4-ylethoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-one
CID 135971847
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
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 162655296
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(5-fluoro-3-pyridinyl)-N-(2-morpholin-4-ylethyl)-1,2,4-triazole-3-carboxamide
CID 136122998
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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one (CID 135971852) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-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-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N3CCOCC3)nc2)c(O)cc1O.
What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one?
The InChIKey is WVCGITYQLKZUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-12(2)14-9-15(17(27)10-16(14)26)19-22-23-20(28)25(19)13-3-4-18(21-11-13)24-5-7-29-8-6-24/h3-4,9-12,26-27H,5-8H2,1-2H3,(H,23,28).
What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one?
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one has a molecular weight of 397.44 g/mol, XLogP of 1.99, 4 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-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135971852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).