4-[5-(3-hydroxyphenyl)-4-(4-morpholin-4-ylphenyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol

C27H28N4O4 — CID 136619680

IUPAC4-[5-(3-hydroxyphenyl)-4-(4-morpholin-4-ylphenyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
SMILESCC(C)c1cc(-c2nnc(-c3cccc(O)c3)n2-c2ccc(N3CCOCC3)cc2)c(O)cc1O
InChIInChI=1S/C27H28N4O4/c1-17(2)22-15-23(25(34)16-24(22)33)27-29-28-26(18-4-3-5-21(32)14-18)31(27)20-8-6-19(7-9-20)30-10-12-35-13-11-30/h3-9,14-17,32-34H,10-13H2,1-2H3
InChIKeyKEXKFMUQQSCGAN-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.68
Rot. Bonds5

About 4-[5-(3-hydroxyphenyl)-4-(4-morpholin-4-ylphenyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol

4-[5-(3-hydroxyphenyl)-4-(4-morpholin-4-ylphenyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol (PubChem CID 136619680) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-[5-(3-hydroxyphenyl)-4-(4-morpholin-4-ylphenyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol.

Molecular Properties

Compound Name4-[5-(3-hydroxyphenyl)-4-(4-morpholin-4-ylphenyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
PubChem CID136619680
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name4-[5-(3-hydroxyphenyl)-4-(4-morpholin-4-ylphenyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol
SMILESCC(C)c1cc(-c2nnc(-c3cccc(O)c3)n2-c2ccc(N3CCOCC3)cc2)c(O)cc1O
InChIInChI=1S/C27H28N4O4/c1-17(2)22-15-23(25(34)16-24(22)33)27-29-28-26(18-4-3-5-21(32)14-18)31(27)20-8-6-19(7-9-20)30-10-12-35-13-11-30/h3-9,14-17,32-34H,10-13H2,1-2H3
InChIKeyKEXKFMUQQSCGAN-UHFFFAOYSA-N
XLogP4.68
TPSA103.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[5-(3-hydroxyphenyl)-4-(4-morpholin-4-ylphenyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol 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

3-(4-morpholin-4-ylphenyl)phenol
CID 46887508
3-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol
CID 123635804
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-iodophenyl)-1,2,4-triazole-3-sulfinate
CID 136611780
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 135924338
4-[7-(morpholin-4-ylmethyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-1-yl]-6-propan-2-ylbenzene-1,3-diol
CID 141467192
5-[4-amino-5-(1-aminoethyl)-2-hydroxyphenyl]-N-cyclopropyl-4-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3-carboxamide
CID 137131599
3-(5,6-dimethyl-2-morpholin-4-ylpyrimidin-4-yl)phenol
CID 123967937
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide
CID 162740651
2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)phenol
CID 3068028
3-(2-morpholin-4-ylphenyl)phenol
CID 173316588
4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-formyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butanoic acid
CID 162740630
4-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylic acid
CID 136501824

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-hydroxyphenyl)-4-(4-morpholin-4-ylphenyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The IUPAC name of 4-[5-(3-hydroxyphenyl)-4-(4-morpholin-4-ylphenyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol (CID 136619680) is 4-[5-(3-hydroxyphenyl)-4-(4-morpholin-4-ylphenyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol.
What is the SMILES notation for 4-[5-(3-hydroxyphenyl)-4-(4-morpholin-4-ylphenyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The canonical SMILES for 4-[5-(3-hydroxyphenyl)-4-(4-morpholin-4-ylphenyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol is CC(C)c1cc(-c2nnc(-c3cccc(O)c3)n2-c2ccc(N3CCOCC3)cc2)c(O)cc1O.
What is the InChIKey of 4-[5-(3-hydroxyphenyl)-4-(4-morpholin-4-ylphenyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
The InChIKey is KEXKFMUQQSCGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-17(2)22-15-23(25(34)16-24(22)33)27-29-28-26(18-4-3-5-21(32)14-18)31(27)20-8-6-19(7-9-20)30-10-12-35-13-11-30/h3-9,14-17,32-34H,10-13H2,1-2H3.
What are the key properties of 4-[5-(3-hydroxyphenyl)-4-(4-morpholin-4-ylphenyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol?
4-[5-(3-hydroxyphenyl)-4-(4-morpholin-4-ylphenyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol has a molecular weight of 472.55 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-hydroxyphenyl)-4-(4-morpholin-4-ylphenyl)-1,2,4-triazol-3-yl]-6-propan-2-ylbenzene-1,3-diol is sourced from PubChem (CID 136619680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).