4-[3,7-dimethyl-7-(1,2,4-triazol-4-yl)-3-bicyclo[3.3.1]nonanyl]-1,2,4-triazole;ethane

C17H28N6 — CID 153374701

IUPAC4-[3,7-dimethyl-7-(1,2,4-triazol-4-yl)-3-bicyclo[3.3.1]nonanyl]-1,2,4-triazole;ethane
SMILESCC.CC1(n2cnnc2)CC2CC(C1)CC(C)(n1cnnc1)C2
InChIInChI=1S/C15H22N6.C2H6/c1-14(20-8-16-17-9-20)4-12-3-13(5-14)7-15(2,6-12)21-10-18-19-11-21;1-2/h8-13H,3-7H2,1-2H3;1-2H3
InChIKeyAIZMIVDKUZKGIA-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.24
Rot. Bonds2

About 4-[3,7-dimethyl-7-(1,2,4-triazol-4-yl)-3-bicyclo[3.3.1]nonanyl]-1,2,4-triazole;ethane

4-[3,7-dimethyl-7-(1,2,4-triazol-4-yl)-3-bicyclo[3.3.1]nonanyl]-1,2,4-triazole;ethane (PubChem CID 153374701) has the molecular formula C17H28N6 and a molecular weight of 316.45 g/mol. Its IUPAC name is 4-[3,7-dimethyl-7-(1,2,4-triazol-4-yl)-3-bicyclo[3.3.1]nonanyl]-1,2,4-triazole;ethane.

Molecular Properties

Compound Name4-[3,7-dimethyl-7-(1,2,4-triazol-4-yl)-3-bicyclo[3.3.1]nonanyl]-1,2,4-triazole;ethane
PubChem CID153374701
Molecular FormulaC17H28N6
Molecular Weight316.45 g/mol
Exact Mass316.24
IUPAC Name4-[3,7-dimethyl-7-(1,2,4-triazol-4-yl)-3-bicyclo[3.3.1]nonanyl]-1,2,4-triazole;ethane
SMILESCC.CC1(n2cnnc2)CC2CC(C1)CC(C)(n1cnnc1)C2
InChIInChI=1S/C15H22N6.C2H6/c1-14(20-8-16-17-9-20)4-12-3-13(5-14)7-15(2,6-12)21-10-18-19-11-21;1-2/h8-13H,3-7H2,1-2H3;1-2H3
InChIKeyAIZMIVDKUZKGIA-UHFFFAOYSA-N
XLogP3.24
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(1,2,4-Triazol-4-yl)-1-adamantyl]-1,2,4-triazole
CID 90834458
4-[3-[3-(1,2,4-Triazol-4-yl)-1-adamantyl]-1-adamantyl]-1,2,4-triazole
CID 91440020
4-[3-(1,2,4-Triazol-4-yl)-9-tricyclo[5.3.1.04,9]undecanyl]-1,2,4-triazole
CID 156355771
N-[3,5-bis(1,2,4-triazol-4-yl)-1-adamantyl]-N-methyl-N'-(methylideneamino)methanimidamide
CID 156355901
1-[3-(4H-1,2,4-triazol-4-yl)-1-adamantyl]-1H-1,2,4-triazole
CID 50983143
1-[(5S,7R)-3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole
CID 95147371
1-[(5R,7R)-3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole
CID 98370856
1-[(5S,7S)-3-(1,2,4-triazol-4-yl)-1-adamantyl]-1,2,4-triazole
CID 98370857
4-[9-(1,2,4-Triazol-4-yl)-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl]-1,2,4-triazole
CID 101512219
4-[(5S,7R)-3-[(5S,7R)-3-(1,2,4-triazol-4-yl)-1-adamantyl]-1-adamantyl]-1,2,4-triazole
CID 101951364
4-[3,7-Dimethyl-7-(1,2,4-triazol-4-yl)-3-bicyclo[3.3.1]nonanyl]-1,2,4-triazole
CID 153374702

Frequently Asked Questions

What is the IUPAC name of 4-[3,7-dimethyl-7-(1,2,4-triazol-4-yl)-3-bicyclo[3.3.1]nonanyl]-1,2,4-triazole;ethane?
The IUPAC name of 4-[3,7-dimethyl-7-(1,2,4-triazol-4-yl)-3-bicyclo[3.3.1]nonanyl]-1,2,4-triazole;ethane (CID 153374701) is 4-[3,7-dimethyl-7-(1,2,4-triazol-4-yl)-3-bicyclo[3.3.1]nonanyl]-1,2,4-triazole;ethane.
What is the SMILES notation for 4-[3,7-dimethyl-7-(1,2,4-triazol-4-yl)-3-bicyclo[3.3.1]nonanyl]-1,2,4-triazole;ethane?
The canonical SMILES for 4-[3,7-dimethyl-7-(1,2,4-triazol-4-yl)-3-bicyclo[3.3.1]nonanyl]-1,2,4-triazole;ethane is CC.CC1(n2cnnc2)CC2CC(C1)CC(C)(n1cnnc1)C2.
What is the InChIKey of 4-[3,7-dimethyl-7-(1,2,4-triazol-4-yl)-3-bicyclo[3.3.1]nonanyl]-1,2,4-triazole;ethane?
The InChIKey is AIZMIVDKUZKGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6.C2H6/c1-14(20-8-16-17-9-20)4-12-3-13(5-14)7-15(2,6-12)21-10-18-19-11-21;1-2/h8-13H,3-7H2,1-2H3;1-2H3.
What are the key properties of 4-[3,7-dimethyl-7-(1,2,4-triazol-4-yl)-3-bicyclo[3.3.1]nonanyl]-1,2,4-triazole;ethane?
4-[3,7-dimethyl-7-(1,2,4-triazol-4-yl)-3-bicyclo[3.3.1]nonanyl]-1,2,4-triazole;ethane has a molecular weight of 316.45 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,7-dimethyl-7-(1,2,4-triazol-4-yl)-3-bicyclo[3.3.1]nonanyl]-1,2,4-triazole;ethane is sourced from PubChem (CID 153374701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).