3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione

C22H26N4O3S — CID 135407812

IUPAC3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1cc(-c2n[nH]c(=S)n2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
InChIInChI=1S/C22H26N4O3S/c1-14(2)17-11-18(20(28)12-19(17)27)21-23-24-22(30)26(21)16-5-3-15(4-6-16)13-25-7-9-29-10-8-25/h3-6,11-12,14,27-28H,7-10,13H2,1-2H3,(H,24,30)
InChIKeyUXKJUYGPAJLXPS-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.96
Rot. Bonds5

About 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 135407812) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID135407812
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1cc(-c2n[nH]c(=S)n2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O
InChIInChI=1S/C22H26N4O3S/c1-14(2)17-11-18(20(28)12-19(17)27)21-23-24-22(30)26(21)16-5-3-15(4-6-16)13-25-7-9-29-10-8-25/h3-6,11-12,14,27-28H,7-10,13H2,1-2H3,(H,24,30)
InChIKeyUXKJUYGPAJLXPS-UHFFFAOYSA-N
XLogP3.96
TPSA86.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

BX-2819
CID 135566474
4-(5-mercapto-4-phenyl-4H-1,2,4-triazol-3-yl)benzene-1,3-diol
CID 935776
ethyl N-[[4-[3-(2,4-dihydroxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]phenyl]methyl]carbamate
CID 136088931
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 136088932
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(3-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazol-5-one
CID 135971822
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-dihydroxy-5-propan-2-ylphenyl)-4-[4-(dimethylamino)-3-fluorophenyl]-1H-1,2,4-triazol-5-one
CID 135869620
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one
CID 135869624
3-[5-[2-(4-fluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-(2-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,4-triazole-5-thione
CID 135955808
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-2-(2,2,2-trifluoroethyl)-3H-1,2,4-triazole-3-carbohydrazide
CID 136360447
4-(4-(3-fluoro-4-(piperazin-1-ylmethyl)phenyl)-5-hydroxy-4H-1,2,4-triazol-3-yl)-6-isopropylbenzene-1,3-diol
CID 136377212
4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-fluorophenyl]methyl]piperazine-1-carboxylic acid
CID 136501641

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione (CID 135407812) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione is CC(C)c1cc(-c2n[nH]c(=S)n2-c2ccc(CN3CCOCC3)cc2)c(O)cc1O.
What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is UXKJUYGPAJLXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-14(2)17-11-18(20(28)12-19(17)27)21-23-24-22(30)26(21)16-5-3-15(4-6-16)13-25-7-9-29-10-8-25/h3-6,11-12,14,27-28H,7-10,13H2,1-2H3,(H,24,30).
What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione?
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 426.54 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135407812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).