3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-methoxy-3-(methylamino)phenyl]-1H-1,2,4-triazole-5-thione

C18H20N4O3S — CID 143589154

IUPAC3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-methoxy-3-(methylamino)phenyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2ccc(OC)c(NC)c2)c(O)cc1O
InChIInChI=1S/C18H20N4O3S/c1-4-10-7-12(15(24)9-14(10)23)17-20-21-18(26)22(17)11-5-6-16(25-3)13(8-11)19-2/h5-9,19,23-24H,4H2,1-3H3,(H,21,26)
InChIKeyGTIAYSGQPKLENW-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.62
Rot. Bonds5

About 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-methoxy-3-(methylamino)phenyl]-1H-1,2,4-triazole-5-thione

3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-methoxy-3-(methylamino)phenyl]-1H-1,2,4-triazole-5-thione (PubChem CID 143589154) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-methoxy-3-(methylamino)phenyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-methoxy-3-(methylamino)phenyl]-1H-1,2,4-triazole-5-thione
PubChem CID143589154
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-methoxy-3-(methylamino)phenyl]-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2ccc(OC)c(NC)c2)c(O)cc1O
InChIInChI=1S/C18H20N4O3S/c1-4-10-7-12(15(24)9-14(10)23)17-20-21-18(26)22(17)11-5-6-16(25-3)13(8-11)19-2/h5-9,19,23-24H,4H2,1-3H3,(H,21,26)
InChIKeyGTIAYSGQPKLENW-UHFFFAOYSA-N
XLogP3.62
TPSA95.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(5-ethyl-2,4-dihydroxyphenyl)-4-(4-methoxy-3-morpholin-4-ylphenyl)-1H-1,2,4-triazole-5-thione
CID 135616800
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-[4-(2-methylhydrazinyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 136603572
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-(2-amino-5-ethyl-4-hydroxyphenyl)-4-(4-methoxy-3-piperidin-1-ylphenyl)-1H-1,2,4-triazole-5-thione
CID 143526946
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
[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
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-ethylnaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
CID 136597480
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-(methylamino)phenyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-methoxy-3-(methylamino)phenyl]-1H-1,2,4-triazole-5-thione (CID 143589154) is 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-methoxy-3-(methylamino)phenyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-methoxy-3-(methylamino)phenyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-methoxy-3-(methylamino)phenyl]-1H-1,2,4-triazole-5-thione is CCc1cc(-c2n[nH]c(=S)n2-c2ccc(OC)c(NC)c2)c(O)cc1O.
What is the InChIKey of 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-methoxy-3-(methylamino)phenyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is GTIAYSGQPKLENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-4-10-7-12(15(24)9-14(10)23)17-20-21-18(26)22(17)11-5-6-16(25-3)13(8-11)19-2/h5-9,19,23-24H,4H2,1-3H3,(H,21,26).
What are the key properties of 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-methoxy-3-(methylamino)phenyl]-1H-1,2,4-triazole-5-thione?
3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-methoxy-3-(methylamino)phenyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 372.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-2,4-dihydroxyphenyl)-4-[4-methoxy-3-(methylamino)phenyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 143589154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).