1,6-bis(2-methylbutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[d]triazole

C18H33N3 — CID 158240440

IUPAC1,6-bis(2-methylbutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
SMILESCCC(C)(C)C1CCCc2c(nnn2C(C)(C)CC)CC1
InChIInChI=1S/C18H33N3/c1-7-17(3,4)14-10-9-11-16-15(13-12-14)19-20-21(16)18(5,6)8-2/h14H,7-13H2,1-6H3
InChIKeyXYTQGEJZIUTCOG-UHFFFAOYSA-N
MW291.48 g/mol
LogP4.74
Rot. Bonds4

About 1,6-bis(2-methylbutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[d]triazole

1,6-bis(2-methylbutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[d]triazole (PubChem CID 158240440) has the molecular formula C18H33N3 and a molecular weight of 291.48 g/mol. Its IUPAC name is 1,6-bis(2-methylbutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[d]triazole.

Molecular Properties

Compound Name1,6-bis(2-methylbutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
PubChem CID158240440
Molecular FormulaC18H33N3
Molecular Weight291.48 g/mol
Exact Mass291.27
IUPAC Name1,6-bis(2-methylbutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[d]triazole
SMILESCCC(C)(C)C1CCCc2c(nnn2C(C)(C)CC)CC1
InChIInChI=1S/C18H33N3/c1-7-17(3,4)14-10-9-11-16-15(13-12-14)19-20-21(16)18(5,6)8-2/h14H,7-13H2,1-6H3
InChIKeyXYTQGEJZIUTCOG-UHFFFAOYSA-N
XLogP4.74
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,6-bis(2-methylbutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The IUPAC name of 1,6-bis(2-methylbutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[d]triazole (CID 158240440) is 1,6-bis(2-methylbutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[d]triazole.
What is the SMILES notation for 1,6-bis(2-methylbutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The canonical SMILES for 1,6-bis(2-methylbutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[d]triazole is CCC(C)(C)C1CCCc2c(nnn2C(C)(C)CC)CC1.
What is the InChIKey of 1,6-bis(2-methylbutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
The InChIKey is XYTQGEJZIUTCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3/c1-7-17(3,4)14-10-9-11-16-15(13-12-14)19-20-21(16)18(5,6)8-2/h14H,7-13H2,1-6H3.
What are the key properties of 1,6-bis(2-methylbutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[d]triazole?
1,6-bis(2-methylbutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[d]triazole has a molecular weight of 291.48 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(2-methylbutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[d]triazole is sourced from PubChem (CID 158240440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).