3-[2-amino-5-[1-(4-fluorophenyl)propan-2-yl]-4-hydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one

C26H24FN5O2 — CID 143589407

IUPAC3-[2-amino-5-[1-(4-fluorophenyl)propan-2-yl]-4-hydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
SMILESCC(Cc1ccc(F)cc1)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(N)cc1O
InChIInChI=1S/C26H24FN5O2/c1-15(11-16-3-5-18(27)6-4-16)20-13-21(22(28)14-24(20)33)25-29-30-26(34)32(25)19-7-8-23-17(12-19)9-10-31(23)2/h3-10,12-15,33H,11,28H2,1-2H3,(H,30,34)
InChIKeyAYAUBFVTDWMVSL-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.49
Rot. Bonds5

About 3-[2-amino-5-[1-(4-fluorophenyl)propan-2-yl]-4-hydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one

3-[2-amino-5-[1-(4-fluorophenyl)propan-2-yl]-4-hydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one (PubChem CID 143589407) has the molecular formula C26H24FN5O2 and a molecular weight of 457.51 g/mol. Its IUPAC name is 3-[2-amino-5-[1-(4-fluorophenyl)propan-2-yl]-4-hydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-amino-5-[1-(4-fluorophenyl)propan-2-yl]-4-hydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
PubChem CID143589407
Molecular FormulaC26H24FN5O2
Molecular Weight457.51 g/mol
Exact Mass457.19
IUPAC Name3-[2-amino-5-[1-(4-fluorophenyl)propan-2-yl]-4-hydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
SMILESCC(Cc1ccc(F)cc1)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(N)cc1O
InChIInChI=1S/C26H24FN5O2/c1-15(11-16-3-5-18(27)6-4-16)20-13-21(22(28)14-24(20)33)25-29-30-26(34)32(25)19-7-8-23-17(12-19)9-10-31(23)2/h3-10,12-15,33H,11,28H2,1-2H3,(H,30,34)
InChIKeyAYAUBFVTDWMVSL-UHFFFAOYSA-N
XLogP4.49
TPSA101.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[2-amino-4-hydroxy-5-[2-(4-methylphenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
CID 143589403
[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] carbamate
CID 135955938
[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl]carbamic acid
CID 151540062
sodium;hydride;[5-hydroxy-4-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-propan-2-ylphenyl] dihydrogen phosphate
CID 173008682
4-[2-[2,4-dihydroxy-5-[4-(1-methylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]phenyl]ethyl]benzonitrile
CID 135955840
3-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
CID 24898814
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-[2-(dimethylamino)ethyl]indol-5-yl]-1H-1,2,4-triazol-5-one
CID 138526263
N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]butanamide
CID 144807759
N-[2-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethoxy]ethyl]benzamide
CID 136501843
2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]acetic acid
CID 136501864
5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindole-3-sulfonic acid
CID 136994974
N-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]-3-(5-fluoro-2,4-dioxo-1-pyridinyl)-N-methylpropanamide
CID 153219613

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-5-[1-(4-fluorophenyl)propan-2-yl]-4-hydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[2-amino-5-[1-(4-fluorophenyl)propan-2-yl]-4-hydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one (CID 143589407) is 3-[2-amino-5-[1-(4-fluorophenyl)propan-2-yl]-4-hydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-amino-5-[1-(4-fluorophenyl)propan-2-yl]-4-hydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-amino-5-[1-(4-fluorophenyl)propan-2-yl]-4-hydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one is CC(Cc1ccc(F)cc1)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(N)cc1O.
What is the InChIKey of 3-[2-amino-5-[1-(4-fluorophenyl)propan-2-yl]-4-hydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is AYAUBFVTDWMVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2/c1-15(11-16-3-5-18(27)6-4-16)20-13-21(22(28)14-24(20)33)25-29-30-26(34)32(25)19-7-8-23-17(12-19)9-10-31(23)2/h3-10,12-15,33H,11,28H2,1-2H3,(H,30,34).
What are the key properties of 3-[2-amino-5-[1-(4-fluorophenyl)propan-2-yl]-4-hydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
3-[2-amino-5-[1-(4-fluorophenyl)propan-2-yl]-4-hydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 457.51 g/mol, XLogP of 4.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-5-[1-(4-fluorophenyl)propan-2-yl]-4-hydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 143589407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).