3-[1-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cyclooctyl-1,2-oxazole

C24H38N4O — CID 139453521

IUPAC3-[1-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cyclooctyl-1,2-oxazole
SMILESCc1nc(-c2cc(C3CCCCCCC3)on2)nn1CC1CCCCCCCC1
InChIInChI=1S/C24H38N4O/c1-19-25-24(26-28(19)18-20-13-9-5-2-3-6-10-14-20)22-17-23(29-27-22)21-15-11-7-4-8-12-16-21/h17,20-21H,2-16,18H2,1H3
InChIKeyQCYDTAQWASWZPZ-UHFFFAOYSA-N
MW398.60 g/mol
LogP6.82
Rot. Bonds4

About 3-[1-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cyclooctyl-1,2-oxazole

3-[1-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cyclooctyl-1,2-oxazole (PubChem CID 139453521) has the molecular formula C24H38N4O and a molecular weight of 398.60 g/mol. Its IUPAC name is 3-[1-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cyclooctyl-1,2-oxazole.

Molecular Properties

Compound Name3-[1-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cyclooctyl-1,2-oxazole
PubChem CID139453521
Molecular FormulaC24H38N4O
Molecular Weight398.60 g/mol
Exact Mass398.30
IUPAC Name3-[1-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cyclooctyl-1,2-oxazole
SMILESCc1nc(-c2cc(C3CCCCCCC3)on2)nn1CC1CCCCCCCC1
InChIInChI=1S/C24H38N4O/c1-19-25-24(26-28(19)18-20-13-9-5-2-3-6-10-14-20)22-17-23(29-27-22)21-15-11-7-4-8-12-16-21/h17,20-21H,2-16,18H2,1H3
InChIKeyQCYDTAQWASWZPZ-UHFFFAOYSA-N
XLogP6.82
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.60
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cyclooctyl-1,2-oxazole?
The IUPAC name of 3-[1-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cyclooctyl-1,2-oxazole (CID 139453521) is 3-[1-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cyclooctyl-1,2-oxazole.
What is the SMILES notation for 3-[1-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cyclooctyl-1,2-oxazole?
The canonical SMILES for 3-[1-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cyclooctyl-1,2-oxazole is Cc1nc(-c2cc(C3CCCCCCC3)on2)nn1CC1CCCCCCCC1.
What is the InChIKey of 3-[1-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cyclooctyl-1,2-oxazole?
The InChIKey is QCYDTAQWASWZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O/c1-19-25-24(26-28(19)18-20-13-9-5-2-3-6-10-14-20)22-17-23(29-27-22)21-15-11-7-4-8-12-16-21/h17,20-21H,2-16,18H2,1H3.
What are the key properties of 3-[1-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cyclooctyl-1,2-oxazole?
3-[1-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cyclooctyl-1,2-oxazole has a molecular weight of 398.60 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cyclooctyl-1,2-oxazole is sourced from PubChem (CID 139453521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).