3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methyl-2,3-dihydroindol-5-yl)-1H-1,2,4-triazol-5-one

C20H22N4O3 — CID 135906981

IUPAC3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methyl-2,3-dihydroindol-5-yl)-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(c2)CCN3C)c(O)cc1O
InChIInChI=1S/C20H22N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-5,8-11,25-26H,6-7H2,1-3H3,(H,22,27)
InChIKeyARZFHEBGTJGCBN-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.75
Rot. Bonds3

About 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methyl-2,3-dihydroindol-5-yl)-1H-1,2,4-triazol-5-one

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methyl-2,3-dihydroindol-5-yl)-1H-1,2,4-triazol-5-one (PubChem CID 135906981) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methyl-2,3-dihydroindol-5-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methyl-2,3-dihydroindol-5-yl)-1H-1,2,4-triazol-5-one
PubChem CID135906981
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methyl-2,3-dihydroindol-5-yl)-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(c2)CCN3C)c(O)cc1O
InChIInChI=1S/C20H22N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-5,8-11,25-26H,6-7H2,1-3H3,(H,22,27)
InChIKeyARZFHEBGTJGCBN-UHFFFAOYSA-N
XLogP2.75
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.75
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

Ganetespib
CID 135564985
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
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
5-(2,4-Dihydroxy-5-isopropylphenyl)-4-[4-(4-methylpiperazin-1-ylmethyl)phenyl]-2,4-dihydro-[1,2,4]triazol-3-one
CID 135907042
3-(2,4-dihydroxyphenyl)-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 137317285
3-[5-(2-cyclohexylethyl)-2,4-dihydroxyphenyl]-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 135399734

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methyl-2,3-dihydroindol-5-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methyl-2,3-dihydroindol-5-yl)-1H-1,2,4-triazol-5-one (CID 135906981) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methyl-2,3-dihydroindol-5-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methyl-2,3-dihydroindol-5-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methyl-2,3-dihydroindol-5-yl)-1H-1,2,4-triazol-5-one is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(c2)CCN3C)c(O)cc1O.
What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methyl-2,3-dihydroindol-5-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is ARZFHEBGTJGCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-5,8-11,25-26H,6-7H2,1-3H3,(H,22,27).
What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methyl-2,3-dihydroindol-5-yl)-1H-1,2,4-triazol-5-one?
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methyl-2,3-dihydroindol-5-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 366.42 g/mol, XLogP of 2.75, 3 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-(1-methyl-2,3-dihydroindol-5-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135906981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).