4-(2-bicyclo[2.2.1]heptanyl)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-1H-1,2,4-triazole-5-thione

C20H29N3O5S — CID 102536832

IUPAC4-(2-bicyclo[2.2.1]heptanyl)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-1H-1,2,4-triazole-5-thione
SMILESCC1(C)OC2OC(c3n[nH]c(=S)n3C3CC4CCC3C4)C3OC(C)(C)OC3C2O1
InChIInChI=1S/C20H29N3O5S/c1-19(2)25-12-13(26-19)15-17(28-20(3,4)27-15)24-14(12)16-21-22-18(29)23(16)11-8-9-5-6-10(11)7-9/h9-15,17H,5-8H2,1-4H3,(H,22,29)
InChIKeyXBWLWMHNWPYLCN-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.37
Rot. Bonds2

About 4-(2-bicyclo[2.2.1]heptanyl)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-1H-1,2,4-triazole-5-thione

4-(2-bicyclo[2.2.1]heptanyl)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 102536832) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanyl)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanyl)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-1H-1,2,4-triazole-5-thione
PubChem CID102536832
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Name4-(2-bicyclo[2.2.1]heptanyl)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-1H-1,2,4-triazole-5-thione
SMILESCC1(C)OC2OC(c3n[nH]c(=S)n3C3CC4CCC3C4)C3OC(C)(C)OC3C2O1
InChIInChI=1S/C20H29N3O5S/c1-19(2)25-12-13(26-19)15-17(28-20(3,4)27-15)24-14(12)16-21-22-18(29)23(16)11-8-9-5-6-10(11)7-9/h9-15,17H,5-8H2,1-4H3,(H,22,29)
InChIKeyXBWLWMHNWPYLCN-UHFFFAOYSA-N
XLogP3.37
TPSA79.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(2-bicyclo[2.2.1]heptanyl)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-1H-1,2,4-triazole-5-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanyl)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanyl)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-1H-1,2,4-triazole-5-thione (CID 102536832) is 4-(2-bicyclo[2.2.1]heptanyl)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanyl)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanyl)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-1H-1,2,4-triazole-5-thione is CC1(C)OC2OC(c3n[nH]c(=S)n3C3CC4CCC3C4)C3OC(C)(C)OC3C2O1.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanyl)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is XBWLWMHNWPYLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-19(2)25-12-13(26-19)15-17(28-20(3,4)27-15)24-14(12)16-21-22-18(29)23(16)11-8-9-5-6-10(11)7-9/h9-15,17H,5-8H2,1-4H3,(H,22,29).
What are the key properties of 4-(2-bicyclo[2.2.1]heptanyl)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-1H-1,2,4-triazole-5-thione?
4-(2-bicyclo[2.2.1]heptanyl)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 423.54 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanyl)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 102536832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).