3-[2-amino-4-hydroxy-5-[2-(4-methylphenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one

C26H25N5O2 — CID 143589403

IUPAC3-[2-amino-4-hydroxy-5-[2-(4-methylphenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(CCc2cc(-c3n[nH]c(=O)n3-c3ccc4c(ccn4C)c3)c(N)cc2O)cc1
InChIInChI=1S/C26H25N5O2/c1-16-3-5-17(6-4-16)7-8-19-14-21(22(27)15-24(19)32)25-28-29-26(33)31(25)20-9-10-23-18(13-20)11-12-30(23)2/h3-6,9-15,32H,7-8,27H2,1-2H3,(H,29,33)
InChIKeyXAWQAVZDBBTJHI-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.10
Rot. Bonds5

About 3-[2-amino-4-hydroxy-5-[2-(4-methylphenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one

3-[2-amino-4-hydroxy-5-[2-(4-methylphenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one (PubChem CID 143589403) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[2-amino-4-hydroxy-5-[2-(4-methylphenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[2-amino-4-hydroxy-5-[2-(4-methylphenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
PubChem CID143589403
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name3-[2-amino-4-hydroxy-5-[2-(4-methylphenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
SMILESCc1ccc(CCc2cc(-c3n[nH]c(=O)n3-c3ccc4c(ccn4C)c3)c(N)cc2O)cc1
InChIInChI=1S/C26H25N5O2/c1-16-3-5-17(6-4-16)7-8-19-14-21(22(27)15-24(19)32)25-28-29-26(33)31(25)20-9-10-23-18(13-20)11-12-30(23)2/h3-6,9-15,32H,7-8,27H2,1-2H3,(H,29,33)
InChIKeyXAWQAVZDBBTJHI-UHFFFAOYSA-N
XLogP4.10
TPSA101.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.10
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

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-amino-5-[1-(4-fluorophenyl)propan-2-yl]-4-hydroxyphenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
CID 143589407
[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
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
3-(5-ethyl-4-hydroxy-2-methylphenyl)-4-(3-methylphenyl)-1H-1,2,4-triazol-5-one
CID 143589751
5-ethyl-4-(5-ethyl-2,4-dihydroxyphenyl)-3-(1-methylindol-5-yl)-1H-imidazole-2-thione
CID 123604031
3-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,4-bis(phenylmethoxy)phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one
CID 68749303
[4-[4-(1,3-dimethylindol-5-yl)-5-oxo-1H-1,2,4-triazol-3-yl]-2-ethyl-5-hydroxyphenyl] dihydrogen phosphate
CID 135949567
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-hydroxy-5-[2-(4-methylphenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 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) is 3-[2-amino-4-hydroxy-5-[2-(4-methylphenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[2-amino-4-hydroxy-5-[2-(4-methylphenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[2-amino-4-hydroxy-5-[2-(4-methylphenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one is Cc1ccc(CCc2cc(-c3n[nH]c(=O)n3-c3ccc4c(ccn4C)c3)c(N)cc2O)cc1.
What is the InChIKey of 3-[2-amino-4-hydroxy-5-[2-(4-methylphenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is XAWQAVZDBBTJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-16-3-5-17(6-4-16)7-8-19-14-21(22(27)15-24(19)32)25-28-29-26(33)31(25)20-9-10-23-18(13-20)11-12-30(23)2/h3-6,9-15,32H,7-8,27H2,1-2H3,(H,29,33).
What are the key properties of 3-[2-amino-4-hydroxy-5-[2-(4-methylphenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one?
3-[2-amino-4-hydroxy-5-[2-(4-methylphenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 439.52 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-hydroxy-5-[2-(4-methylphenyl)ethyl]phenyl]-4-(1-methylindol-5-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 143589403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).