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

C21H24N4O3S — CID 135407806

IUPAC3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1cc(-c2n[nH]c(=S)n2-c2ccc(N3CCOCC3)cc2)c(O)cc1O
InChIInChI=1S/C21H24N4O3S/c1-13(2)16-11-17(19(27)12-18(16)26)20-22-23-21(29)25(20)15-5-3-14(4-6-15)24-7-9-28-10-8-24/h3-6,11-13,26-27H,7-10H2,1-2H3,(H,23,29)
InChIKeyCUEUXYHQDYFFGL-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.97
Rot. Bonds4

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

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135407806) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135407806
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1cc(-c2n[nH]c(=S)n2-c2ccc(N3CCOCC3)cc2)c(O)cc1O
InChIInChI=1S/C21H24N4O3S/c1-13(2)16-11-17(19(27)12-18(16)26)20-22-23-21(29)25(20)15-5-3-14(4-6-15)24-7-9-28-10-8-24/h3-6,11-13,26-27H,7-10H2,1-2H3,(H,23,29)
InChIKeyCUEUXYHQDYFFGL-UHFFFAOYSA-N
XLogP3.97
TPSA86.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-naphthalen-1-yl-1H-1,2,4-triazole-5-thione
CID 136088932
N-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]-N-methylmethanesulfonamide
CID 135869628
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-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-(dimethylamino)phenyl]-1H-1,2,4-triazol-5-one
CID 135955888
3-[5-[2-(2,6-difluorophenyl)ethyl]-2,4-dihydroxyphenyl]-4-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]-1H-1,2,4-triazol-5-one
CID 135955898
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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione (CID 135407806) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-morpholin-4-ylphenyl)-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-ylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione is CC(C)c1cc(-c2n[nH]c(=S)n2-c2ccc(N3CCOCC3)cc2)c(O)cc1O.
What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CUEUXYHQDYFFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-13(2)16-11-17(19(27)12-18(16)26)20-22-23-21(29)25(20)15-5-3-14(4-6-15)24-7-9-28-10-8-24/h3-6,11-13,26-27H,7-10H2,1-2H3,(H,23,29).
What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione?
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 412.52 g/mol, XLogP of 3.97, 4 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-ylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135407806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).