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

C23H28N4O3S — CID 135923976

IUPAC3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1cc(-c2n[nH]c(=S)n2Cc2cccc(CN3CCOCC3)c2)c(O)cc1O
InChIInChI=1S/C23H28N4O3S/c1-15(2)18-11-19(21(29)12-20(18)28)22-24-25-23(31)27(22)14-17-5-3-4-16(10-17)13-26-6-8-30-9-7-26/h3-5,10-12,15,28-29H,6-9,13-14H2,1-2H3,(H,25,31)
InChIKeyMMGXJQUTMLNKOH-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.02
Rot. Bonds6

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

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 135923976) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
PubChem CID135923976
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1cc(-c2n[nH]c(=S)n2Cc2cccc(CN3CCOCC3)c2)c(O)cc1O
InChIInChI=1S/C23H28N4O3S/c1-15(2)18-11-19(21(29)12-20(18)28)22-24-25-23(31)27(22)14-17-5-3-4-16(10-17)13-26-6-8-30-9-7-26/h3-5,10-12,15,28-29H,6-9,13-14H2,1-2H3,(H,25,31)
InChIKeyMMGXJQUTMLNKOH-UHFFFAOYSA-N
XLogP4.02
TPSA86.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.02
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

[(E)-{[2,4-dihydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene}amino]thiourea
CID 135783344
4-[2-(2,4-dihydroxyphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 146562935
4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione
CID 162425186
4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(2-phenylphenyl)-1H-1,2,4-triazole-5-thione
CID 162425192
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione
CID 162665766
4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(2-hydroxy-5-phenylphenyl)-1H-1,2,4-triazole-5-thione
CID 172444952
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
CID 135923879
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazole-5-thione
CID 135923886
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
CID 136137572
4-[(4-fluorophenyl)methyl]-3-(4-hydroxy-3-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
CID 136367750
4-[(4-fluorophenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazole-5-thione
CID 140521405
3-[2,4-bis(methoxymethoxy)-5-propan-2-ylphenyl]-4-(3-morpholin-4-ylpropyl)-1H-1,2,4-triazole-5-thione
CID 59829916

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione (CID 135923976) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione is CC(C)c1cc(-c2n[nH]c(=S)n2Cc2cccc(CN3CCOCC3)c2)c(O)cc1O.
What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is MMGXJQUTMLNKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-15(2)18-11-19(21(29)12-20(18)28)22-24-25-23(31)27(22)14-17-5-3-4-16(10-17)13-26-6-8-30-9-7-26/h3-5,10-12,15,28-29H,6-9,13-14H2,1-2H3,(H,25,31).
What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione?
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 440.57 g/mol, XLogP of 4.02, 6 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-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135923976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).