5-[1-(cyclodecapentaenylmethyl)-5-methyl-1,2,4-triazol-3-yl]-3-cyclononyl-1,2-oxazole

C26H32N4O — CID 139453512

IUPAC5-[1-(cyclodecapentaenylmethyl)-5-methyl-1,2,4-triazol-3-yl]-3-cyclononyl-1,2-oxazole
SMILESCc1nc(-c2cc(C3CCCCCCCC3)no2)nn1Cc1ccccccccc1
InChIInChI=1S/C26H32N4O/c1-21-27-26(28-30(21)20-22-15-11-7-3-2-4-8-12-16-22)25-19-24(29-31-25)23-17-13-9-5-6-10-14-18-23/h2-4,7-8,11-12,15-16,19,23H,5-6,9-10,13-14,17-18,20H2,1H3/b3-2-,4-2-,7-3-,8-4+,11-7+,12-8+,15-11+,16-12-,22-15+,22-16+
InChIKeyFZBJZLVCLJQWFR-VOZBVHCSSA-N
MW416.57 g/mol
LogP6.63
Rot. Bonds4

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

5-[1-(cyclodecapentaenylmethyl)-5-methyl-1,2,4-triazol-3-yl]-3-cyclononyl-1,2-oxazole (PubChem CID 139453512) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 5-[1-(cyclodecapentaenylmethyl)-5-methyl-1,2,4-triazol-3-yl]-3-cyclononyl-1,2-oxazole.

Molecular Properties

Compound Name5-[1-(cyclodecapentaenylmethyl)-5-methyl-1,2,4-triazol-3-yl]-3-cyclononyl-1,2-oxazole
PubChem CID139453512
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name5-[1-(cyclodecapentaenylmethyl)-5-methyl-1,2,4-triazol-3-yl]-3-cyclononyl-1,2-oxazole
SMILESCc1nc(-c2cc(C3CCCCCCCC3)no2)nn1Cc1ccccccccc1
InChIInChI=1S/C26H32N4O/c1-21-27-26(28-30(21)20-22-15-11-7-3-2-4-8-12-16-22)25-19-24(29-31-25)23-17-13-9-5-6-10-14-18-23/h2-4,7-8,11-12,15-16,19,23H,5-6,9-10,13-14,17-18,20H2,1H3/b3-2-,4-2-,7-3-,8-4+,11-7+,12-8+,15-11+,16-12-,22-15+,22-16+
InChIKeyFZBJZLVCLJQWFR-VOZBVHCSSA-N
XLogP6.63
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(cyclodecapentaenylmethyl)-5-methyl-1,2,4-triazol-3-yl]-3-cyclononyl-1,2-oxazole?
The IUPAC name of 5-[1-(cyclodecapentaenylmethyl)-5-methyl-1,2,4-triazol-3-yl]-3-cyclononyl-1,2-oxazole (CID 139453512) is 5-[1-(cyclodecapentaenylmethyl)-5-methyl-1,2,4-triazol-3-yl]-3-cyclononyl-1,2-oxazole.
What is the SMILES notation for 5-[1-(cyclodecapentaenylmethyl)-5-methyl-1,2,4-triazol-3-yl]-3-cyclononyl-1,2-oxazole?
The canonical SMILES for 5-[1-(cyclodecapentaenylmethyl)-5-methyl-1,2,4-triazol-3-yl]-3-cyclononyl-1,2-oxazole is Cc1nc(-c2cc(C3CCCCCCCC3)no2)nn1Cc1ccccccccc1.
What is the InChIKey of 5-[1-(cyclodecapentaenylmethyl)-5-methyl-1,2,4-triazol-3-yl]-3-cyclononyl-1,2-oxazole?
The InChIKey is FZBJZLVCLJQWFR-VOZBVHCSSA-N. The full InChI is InChI=1S/C26H32N4O/c1-21-27-26(28-30(21)20-22-15-11-7-3-2-4-8-12-16-22)25-19-24(29-31-25)23-17-13-9-5-6-10-14-18-23/h2-4,7-8,11-12,15-16,19,23H,5-6,9-10,13-14,17-18,20H2,1H3/b3-2-,4-2-,7-3-,8-4+,11-7+,12-8+,15-11+,16-12-,22-15+,22-16+.
What are the key properties of 5-[1-(cyclodecapentaenylmethyl)-5-methyl-1,2,4-triazol-3-yl]-3-cyclononyl-1,2-oxazole?
5-[1-(cyclodecapentaenylmethyl)-5-methyl-1,2,4-triazol-3-yl]-3-cyclononyl-1,2-oxazole has a molecular weight of 416.57 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(cyclodecapentaenylmethyl)-5-methyl-1,2,4-triazol-3-yl]-3-cyclononyl-1,2-oxazole is sourced from PubChem (CID 139453512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).