3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(dimethylamino)-3-fluorophenyl]-1H-1,2,4-triazol-5-one

C19H21FN4O3 — CID 135869620

IUPAC3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(dimethylamino)-3-fluorophenyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N(C)C)c(F)c2)c(O)cc1O
InChIInChI=1S/C19H21FN4O3/c1-10(2)12-8-13(17(26)9-16(12)25)18-21-22-19(27)24(18)11-5-6-15(23(3)4)14(20)7-11/h5-10,25-26H,1-4H3,(H,22,27)
InChIKeyLDYKCCFBCZGSIE-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.97
Rot. Bonds4

About 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(dimethylamino)-3-fluorophenyl]-1H-1,2,4-triazol-5-one

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(dimethylamino)-3-fluorophenyl]-1H-1,2,4-triazol-5-one (PubChem CID 135869620) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(dimethylamino)-3-fluorophenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(dimethylamino)-3-fluorophenyl]-1H-1,2,4-triazol-5-one
PubChem CID135869620
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(dimethylamino)-3-fluorophenyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N(C)C)c(F)c2)c(O)cc1O
InChIInChI=1S/C19H21FN4O3/c1-10(2)12-8-13(17(26)9-16(12)25)18-21-22-19(27)24(18)11-5-6-15(23(3)4)14(20)7-11/h5-10,25-26H,1-4H3,(H,22,27)
InChIKeyLDYKCCFBCZGSIE-UHFFFAOYSA-N
XLogP2.97
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

BX-2819
CID 135566474
5-(2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 135509930
N-butyl-5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide
CID 135567174
N-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]-N'-hydroxyheptanediamide
CID 168272981
N-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]-N'-hydroxypentanediamide
CID 168273229
N-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]-N'-hydroxyhexanediamide
CID 168291207
N-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]-N'-hydroxyoctanediamide
CID 168291967
3-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 135475931
3-(2,4-dihydroxyphenyl)-4-(2-ethylphenyl)-1H-1,2,4-triazol-5-one
CID 135520450
5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-(dimethylamino)benzenesulfonamide
CID 135869626
N-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]-N-methylmethanesulfonamide
CID 135869628
4-(4-(2,3-dihydro-1H-inden-5-yl)-5-hydroxy-4H-1,2,4-triazol-3-yl)-5-hydroxy-2-isopropylphenyl dihydrogen phosphate
CID 135949547

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(dimethylamino)-3-fluorophenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(dimethylamino)-3-fluorophenyl]-1H-1,2,4-triazol-5-one (CID 135869620) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(dimethylamino)-3-fluorophenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(dimethylamino)-3-fluorophenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(dimethylamino)-3-fluorophenyl]-1H-1,2,4-triazol-5-one is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N(C)C)c(F)c2)c(O)cc1O.
What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(dimethylamino)-3-fluorophenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is LDYKCCFBCZGSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3/c1-10(2)12-8-13(17(26)9-16(12)25)18-21-22-19(27)24(18)11-5-6-15(23(3)4)14(20)7-11/h5-10,25-26H,1-4H3,(H,22,27).
What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(dimethylamino)-3-fluorophenyl]-1H-1,2,4-triazol-5-one?
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(dimethylamino)-3-fluorophenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 372.40 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(dimethylamino)-3-fluorophenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135869620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).