disodium;3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-ethyl-1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione;hydride

C21H24N4Na2O2S — CID 173095749

IUPACdisodium;3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-ethyl-1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione;hydride
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2ccc3c(c2)c(CC)cn3C)c(O)cc1O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C21H22N4O2S.2Na.2H/c1-4-12-8-16(19(27)10-18(12)26)20-22-23-21(28)25(20)14-6-7-17-15(9-14)13(5-2)11-24(17)3;;;;/h6-11,26-27H,4-5H2,1-3H3,(H,23,28);;;;/q;2*+1;2*-1
InChIKeyOHZFQILIPADWNJ-UHFFFAOYSA-N
MW442.50 g/mol
LogP-1.14
Rot. Bonds4

About disodium;3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-ethyl-1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione;hydride

disodium;3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-ethyl-1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione;hydride (PubChem CID 173095749) has the molecular formula C21H24N4Na2O2S and a molecular weight of 442.50 g/mol. Its IUPAC name is disodium;3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-ethyl-1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione;hydride.

Molecular Properties

Compound Namedisodium;3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-ethyl-1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione;hydride
PubChem CID173095749
Molecular FormulaC21H24N4Na2O2S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Namedisodium;3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-ethyl-1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione;hydride
SMILESCCc1cc(-c2n[nH]c(=S)n2-c2ccc3c(c2)c(CC)cn3C)c(O)cc1O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C21H22N4O2S.2Na.2H/c1-4-12-8-16(19(27)10-18(12)26)20-22-23-21(28)25(20)14-6-7-17-15(9-14)13(5-2)11-24(17)3;;;;/h6-11,26-27H,4-5H2,1-3H3,(H,23,28);;;;/q;2*+1;2*-1
InChIKeyOHZFQILIPADWNJ-UHFFFAOYSA-N
XLogP-1.14
TPSA79.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 5-1.14
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 disodium;3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-ethyl-1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione;hydride?
The IUPAC name of disodium;3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-ethyl-1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione;hydride (CID 173095749) is disodium;3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-ethyl-1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione;hydride.
What is the SMILES notation for disodium;3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-ethyl-1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione;hydride?
The canonical SMILES for disodium;3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-ethyl-1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione;hydride is CCc1cc(-c2n[nH]c(=S)n2-c2ccc3c(c2)c(CC)cn3C)c(O)cc1O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-ethyl-1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione;hydride?
The InChIKey is OHZFQILIPADWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S.2Na.2H/c1-4-12-8-16(19(27)10-18(12)26)20-22-23-21(28)25(20)14-6-7-17-15(9-14)13(5-2)11-24(17)3;;;;/h6-11,26-27H,4-5H2,1-3H3,(H,23,28);;;;/q;2*+1;2*-1.
What are the key properties of disodium;3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-ethyl-1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione;hydride?
disodium;3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-ethyl-1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione;hydride has a molecular weight of 442.50 g/mol, XLogP of -1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-(5-ethyl-2,4-dihydroxyphenyl)-4-(3-ethyl-1-methylindol-5-yl)-1H-1,2,4-triazole-5-thione;hydride is sourced from PubChem (CID 173095749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).