3-(5-ethyl-2,4-dihydroxyphenyl)-4-(6-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione

C21H19N3O3S — CID 135530098

IUPAC3-(5-ethyl-2,4-dihydroxyphenyl)-4-(6-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2cccc3cc(OC)ccc23)c(O)cc1O
InChIInChI=1S/C21H19N3O3S/c1-3-12-10-16(19(26)11-18(12)25)20-22-23-21(28)24(20)17-6-4-5-13-9-14(27-2)7-8-15(13)17/h4-11,25-26H,3H2,1-2H3,(H,23,28)
InChIKeyZDRZRKPALHDPIF-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.73
Rot. Bonds4

About 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(6-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione

3-(5-ethyl-2,4-dihydroxyphenyl)-4-(6-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 135530098) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(6-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-ethyl-2,4-dihydroxyphenyl)-4-(6-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID135530098
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name3-(5-ethyl-2,4-dihydroxyphenyl)-4-(6-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2cccc3cc(OC)ccc23)c(O)cc1O
InChIInChI=1S/C21H19N3O3S/c1-3-12-10-16(19(26)11-18(12)25)20-22-23-21(28)24(20)17-6-4-5-13-9-14(27-2)7-8-15(13)17/h4-11,25-26H,3H2,1-2H3,(H,23,28)
InChIKeyZDRZRKPALHDPIF-UHFFFAOYSA-N
XLogP4.73
TPSA83.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(6-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(6-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione (CID 135530098) is 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(6-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(6-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(6-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione is CCc1cc(-c2n[nH]c(=S)n2-c2cccc3cc(OC)ccc23)c(O)cc1O.
What is the InChIKey of 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(6-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ZDRZRKPALHDPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-3-12-10-16(19(26)11-18(12)25)20-22-23-21(28)24(20)17-6-4-5-13-9-14(27-2)7-8-15(13)17/h4-11,25-26H,3H2,1-2H3,(H,23,28).
What are the key properties of 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(6-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
3-(5-ethyl-2,4-dihydroxyphenyl)-4-(6-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 393.47 g/mol, XLogP of 4.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(6-methoxynaphthalen-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135530098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).