4-(2-methylpropyl)-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

C17H27N3O5S — CID 102536829

IUPAC4-(2-methylpropyl)-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
SMILESCC(C)Cn1c(C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)n[nH]c1=S
InChIInChI=1S/C17H27N3O5S/c1-8(2)7-20-13(18-19-15(20)26)11-9-10(23-16(3,4)22-9)12-14(21-11)25-17(5,6)24-12/h8-12,14H,7H2,1-6H3,(H,19,26)
InChIKeyHWZDPXXUALRPHV-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.67
Rot. Bonds3

About 4-(2-methylpropyl)-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-methylpropyl)-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 102536829) has the molecular formula C17H27N3O5S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-(2-methylpropyl)-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-methylpropyl)-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 CID102536829
Molecular FormulaC17H27N3O5S
Molecular Weight385.49 g/mol
Exact Mass385.17
IUPAC Name4-(2-methylpropyl)-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
SMILESCC(C)Cn1c(C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)n[nH]c1=S
InChIInChI=1S/C17H27N3O5S/c1-8(2)7-20-13(18-19-15(20)26)11-9-10(23-16(3,4)22-9)12-14(21-11)25-17(5,6)24-12/h8-12,14H,7H2,1-6H3,(H,19,26)
InChIKeyHWZDPXXUALRPHV-UHFFFAOYSA-N
XLogP2.67
TPSA79.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(2-methylpropyl)-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-methylpropyl)-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-methylpropyl)-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 102536829) is 4-(2-methylpropyl)-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-methylpropyl)-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-methylpropyl)-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 CC(C)Cn1c(C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)n[nH]c1=S.
What is the InChIKey of 4-(2-methylpropyl)-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 HWZDPXXUALRPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O5S/c1-8(2)7-20-13(18-19-15(20)26)11-9-10(23-16(3,4)22-9)12-14(21-11)25-17(5,6)24-12/h8-12,14H,7H2,1-6H3,(H,19,26).
What are the key properties of 4-(2-methylpropyl)-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-methylpropyl)-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 385.49 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-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 102536829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).