1-cyclohexyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1,2,4-triazole

C24H27N3 — CID 72697958

IUPAC1-cyclohexyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1,2,4-triazole
SMILESc1nc(-c2cc3ccc2CCc2ccc(cc2)CC3)n(C2CCCCC2)n1
InChIInChI=1S/C24H27N3/c1-2-4-22(5-3-1)27-24(25-17-26-27)23-16-20-11-10-18-6-8-19(9-7-18)12-14-21(23)15-13-20/h6-9,13,15-17,22H,1-5,10-12,14H2
InChIKeyMKWHPIMXDRZDFK-UHFFFAOYSA-N
MW357.50 g/mol
LogP5.33
Rot. Bonds2

About 1-cyclohexyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1,2,4-triazole

1-cyclohexyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1,2,4-triazole (PubChem CID 72697958) has the molecular formula C24H27N3 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-cyclohexyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-cyclohexyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1,2,4-triazole
PubChem CID72697958
Molecular FormulaC24H27N3
Molecular Weight357.50 g/mol
Exact Mass357.22
IUPAC Name1-cyclohexyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1,2,4-triazole
SMILESc1nc(-c2cc3ccc2CCc2ccc(cc2)CC3)n(C2CCCCC2)n1
InChIInChI=1S/C24H27N3/c1-2-4-22(5-3-1)27-24(25-17-26-27)23-16-20-11-10-18-6-8-19(9-7-18)12-14-21(23)15-13-20/h6-9,13,15-17,22H,1-5,10-12,14H2
InChIKeyMKWHPIMXDRZDFK-UHFFFAOYSA-N
XLogP5.33
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.50
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1,2,4-triazole?
The IUPAC name of 1-cyclohexyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1,2,4-triazole (CID 72697958) is 1-cyclohexyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1,2,4-triazole.
What is the SMILES notation for 1-cyclohexyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1,2,4-triazole?
The canonical SMILES for 1-cyclohexyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1,2,4-triazole is c1nc(-c2cc3ccc2CCc2ccc(cc2)CC3)n(C2CCCCC2)n1.
What is the InChIKey of 1-cyclohexyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1,2,4-triazole?
The InChIKey is MKWHPIMXDRZDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3/c1-2-4-22(5-3-1)27-24(25-17-26-27)23-16-20-11-10-18-6-8-19(9-7-18)12-14-21(23)15-13-20/h6-9,13,15-17,22H,1-5,10-12,14H2.
What are the key properties of 1-cyclohexyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1,2,4-triazole?
1-cyclohexyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1,2,4-triazole has a molecular weight of 357.50 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1,2,4-triazole is sourced from PubChem (CID 72697958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).