6-heptadecyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C26H40N4S — CID 66574175

IUPAC6-heptadecyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCCCCCCCCCCCCCCCc1nn2c(-c3ccccc3)nnc2s1
InChIInChI=1S/C26H40N4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24-29-30-25(27-28-26(30)31-24)23-20-17-16-18-21-23/h16-18,20-21H,2-15,19,22H2,1H3
InChIKeyRHEUSCBATPDBKY-UHFFFAOYSA-N
MW440.70 g/mol
LogP8.27
Rot. Bonds17

About 6-heptadecyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-heptadecyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 66574175) has the molecular formula C26H40N4S and a molecular weight of 440.70 g/mol. Its IUPAC name is 6-heptadecyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-heptadecyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID66574175
Molecular FormulaC26H40N4S
Molecular Weight440.70 g/mol
Exact Mass440.30
IUPAC Name6-heptadecyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCCCCCCCCCCCCCCCc1nn2c(-c3ccccc3)nnc2s1
InChIInChI=1S/C26H40N4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24-29-30-25(27-28-26(30)31-24)23-20-17-16-18-21-23/h16-18,20-21H,2-15,19,22H2,1H3
InChIKeyRHEUSCBATPDBKY-UHFFFAOYSA-N
XLogP8.27
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.70
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-heptadecyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-heptadecyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 66574175) is 6-heptadecyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-heptadecyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-heptadecyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCCCCCCCCCCCCCCCCc1nn2c(-c3ccccc3)nnc2s1.
What is the InChIKey of 6-heptadecyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is RHEUSCBATPDBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24-29-30-25(27-28-26(30)31-24)23-20-17-16-18-21-23/h16-18,20-21H,2-15,19,22H2,1H3.
What are the key properties of 6-heptadecyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-heptadecyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 440.70 g/mol, XLogP of 8.27, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptadecyl-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 66574175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).