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

C27H44N4O — CID 139453523

IUPAC3-[2-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cycloundecyl-1,2-oxazole
SMILESCc1nc(-c2cc(C3CCCCCCCCCC3)on2)n(CC2CCCCCCCC2)n1
InChIInChI=1S/C27H44N4O/c1-22-28-27(31(29-22)21-23-16-12-8-6-7-9-13-17-23)25-20-26(32-30-25)24-18-14-10-4-2-3-5-11-15-19-24/h20,23-24H,2-19,21H2,1H3
InChIKeyJTIZMCMQYINLPF-UHFFFAOYSA-N
MW440.68 g/mol
LogP7.99
Rot. Bonds4

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

3-[2-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cycloundecyl-1,2-oxazole (PubChem CID 139453523) has the molecular formula C27H44N4O and a molecular weight of 440.68 g/mol. Its IUPAC name is 3-[2-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cycloundecyl-1,2-oxazole.

Molecular Properties

Compound Name3-[2-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cycloundecyl-1,2-oxazole
PubChem CID139453523
Molecular FormulaC27H44N4O
Molecular Weight440.68 g/mol
Exact Mass440.35
IUPAC Name3-[2-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cycloundecyl-1,2-oxazole
SMILESCc1nc(-c2cc(C3CCCCCCCCCC3)on2)n(CC2CCCCCCCC2)n1
InChIInChI=1S/C27H44N4O/c1-22-28-27(31(29-22)21-23-16-12-8-6-7-9-13-17-23)25-20-26(32-30-25)24-18-14-10-4-2-3-5-11-15-19-24/h20,23-24H,2-19,21H2,1H3
InChIKeyJTIZMCMQYINLPF-UHFFFAOYSA-N
XLogP7.99
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.68
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cycloundecyl-1,2-oxazole?
The IUPAC name of 3-[2-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cycloundecyl-1,2-oxazole (CID 139453523) is 3-[2-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cycloundecyl-1,2-oxazole.
What is the SMILES notation for 3-[2-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cycloundecyl-1,2-oxazole?
The canonical SMILES for 3-[2-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cycloundecyl-1,2-oxazole is Cc1nc(-c2cc(C3CCCCCCCCCC3)on2)n(CC2CCCCCCCC2)n1.
What is the InChIKey of 3-[2-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cycloundecyl-1,2-oxazole?
The InChIKey is JTIZMCMQYINLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O/c1-22-28-27(31(29-22)21-23-16-12-8-6-7-9-13-17-23)25-20-26(32-30-25)24-18-14-10-4-2-3-5-11-15-19-24/h20,23-24H,2-19,21H2,1H3.
What are the key properties of 3-[2-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cycloundecyl-1,2-oxazole?
3-[2-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cycloundecyl-1,2-oxazole has a molecular weight of 440.68 g/mol, XLogP of 7.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclononylmethyl)-5-methyl-1,2,4-triazol-3-yl]-5-cycloundecyl-1,2-oxazole is sourced from PubChem (CID 139453523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).