3-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione

C21H24N4O4S — CID 135616800

IUPAC3-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2ccc(OC)c(N3CCOCC3)c2)c(O)cc1O
InChIInChI=1S/C21H24N4O4S/c1-3-13-10-15(18(27)12-17(13)26)20-22-23-21(30)25(20)14-4-5-19(28-2)16(11-14)24-6-8-29-9-7-24/h4-5,10-12,26-27H,3,6-9H2,1-2H3,(H,23,30)
InChIKeyFFWUEMBNZFLCNE-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.42
Rot. Bonds5

About 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione

3-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 135616800) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID135616800
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name3-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2ccc(OC)c(N3CCOCC3)c2)c(O)cc1O
InChIInChI=1S/C21H24N4O4S/c1-3-13-10-15(18(27)12-17(13)26)20-22-23-21(30)25(20)14-4-5-19(28-2)16(11-14)24-6-8-29-9-7-24/h4-5,10-12,26-27H,3,6-9H2,1-2H3,(H,23,30)
InChIKeyFFWUEMBNZFLCNE-UHFFFAOYSA-N
XLogP3.42
TPSA95.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-5-ethyl-4-hydroxyphenyl)-4-(4-methoxy-3-piperidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione
CID 143526946
3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-methoxy-3-(methylamino)phenyl]-1H-1,2,4-triazole-5-thione
CID 143589154
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136620876
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(7-methoxy-2-methyl-1-benzofuran-4-yl)-1H-1,2,4-triazole-5-thione
CID 135491749
4-[4-(dimethylamino)-3-methoxyphenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 143661418
3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-(2-methylhydrazinyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 136603572
disodium;3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-ethyl-1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione;hydride
CID 173095749
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(6-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 135530098
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-ethylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 136597480
[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-2-methoxyphenyl]-ethyl-methylazanium;hydrochloride
CID 160588914
4-[3-(dimethylamino)phenyl]-3-(5-ethyl-2-hydroxy-4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 136503231
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[3-(dimethylamino)-4-ethylphenyl]-1H-1,2,4-triazole-5-thione
CID 135869633

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione (CID 135616800) is 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione is CCc1cc(-c2n[nH]c(=S)n2-c2ccc(OC)c(N3CCOCC3)c2)c(O)cc1O.
What is the InChIKey of 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is FFWUEMBNZFLCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-3-13-10-15(18(27)12-17(13)26)20-22-23-21(30)25(20)14-4-5-19(28-2)16(11-14)24-6-8-29-9-7-24/h4-5,10-12,26-27H,3,6-9H2,1-2H3,(H,23,30).
What are the key properties of 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione?
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 428.51 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135616800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).