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

C15H22N6 — CID 153374702

IUPAC4-[3,7-dimethyl-7-(1,2,4-triazol-4-yl)-3-bicyclo[3.3.1]nonanyl]-1,2,4-triazole
SMILESCC1(n2cnnc2)CC2CC(C1)CC(C)(n1cnnc1)C2
InChIInChI=1S/C15H22N6/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/h8-13H,3-7H2,1-2H3
InChIKeyGVWVKWUZZSJZHC-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.21
Rot. Bonds2

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

4-[3,7-dimethyl-7-(1,2,4-triazol-4-yl)-3-bicyclo[3.3.1]nonanyl]-1,2,4-triazole (PubChem CID 153374702) has the molecular formula C15H22N6 and a molecular weight of 286.38 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.

Molecular Properties

Compound Name4-[3,7-dimethyl-7-(1,2,4-triazol-4-yl)-3-bicyclo[3.3.1]nonanyl]-1,2,4-triazole
PubChem CID153374702
Molecular FormulaC15H22N6
Molecular Weight286.38 g/mol
Exact Mass286.19
IUPAC Name4-[3,7-dimethyl-7-(1,2,4-triazol-4-yl)-3-bicyclo[3.3.1]nonanyl]-1,2,4-triazole
SMILESCC1(n2cnnc2)CC2CC(C1)CC(C)(n1cnnc1)C2
InChIInChI=1S/C15H22N6/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/h8-13H,3-7H2,1-2H3
InChIKeyGVWVKWUZZSJZHC-UHFFFAOYSA-N
XLogP2.21
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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?
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 (CID 153374702) is 4-[3,7-dimethyl-7-(1,2,4-triazol-4-yl)-3-bicyclo[3.3.1]nonanyl]-1,2,4-triazole.
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?
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 is 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?
The InChIKey is GVWVKWUZZSJZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6/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/h8-13H,3-7H2,1-2H3.
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?
4-[3,7-dimethyl-7-(1,2,4-triazol-4-yl)-3-bicyclo[3.3.1]nonanyl]-1,2,4-triazole has a molecular weight of 286.38 g/mol, XLogP of 2.21, 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 is sourced from PubChem (CID 153374702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).