4-(3-bicyclo[3.2.2]nonanyl)-3-methyl-5-propan-2-yl-1,2,4-triazole

C15H25N3 — CID 91336246

IUPAC4-(3-bicyclo[3.2.2]nonanyl)-3-methyl-5-propan-2-yl-1,2,4-triazole
SMILESCc1nnc(C(C)C)n1C1CC2CCC(CC2)C1
InChIInChI=1S/C15H25N3/c1-10(2)15-17-16-11(3)18(15)14-8-12-4-5-13(9-14)7-6-12/h10,12-14H,4-9H2,1-3H3
InChIKeyXSZSJZAQOFLUBP-UHFFFAOYSA-N
MW247.39 g/mol
LogP3.85
Rot. Bonds2

About 4-(3-bicyclo[3.2.2]nonanyl)-3-methyl-5-propan-2-yl-1,2,4-triazole

4-(3-bicyclo[3.2.2]nonanyl)-3-methyl-5-propan-2-yl-1,2,4-triazole (PubChem CID 91336246) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is 4-(3-bicyclo[3.2.2]nonanyl)-3-methyl-5-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name4-(3-bicyclo[3.2.2]nonanyl)-3-methyl-5-propan-2-yl-1,2,4-triazole
PubChem CID91336246
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name4-(3-bicyclo[3.2.2]nonanyl)-3-methyl-5-propan-2-yl-1,2,4-triazole
SMILESCc1nnc(C(C)C)n1C1CC2CCC(CC2)C1
InChIInChI=1S/C15H25N3/c1-10(2)15-17-16-11(3)18(15)14-8-12-4-5-13(9-14)7-6-12/h10,12-14H,4-9H2,1-3H3
InChIKeyXSZSJZAQOFLUBP-UHFFFAOYSA-N
XLogP3.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bicyclo[3.2.2]nonanyl)-3-methyl-5-propan-2-yl-1,2,4-triazole?
The IUPAC name of 4-(3-bicyclo[3.2.2]nonanyl)-3-methyl-5-propan-2-yl-1,2,4-triazole (CID 91336246) is 4-(3-bicyclo[3.2.2]nonanyl)-3-methyl-5-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 4-(3-bicyclo[3.2.2]nonanyl)-3-methyl-5-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 4-(3-bicyclo[3.2.2]nonanyl)-3-methyl-5-propan-2-yl-1,2,4-triazole is Cc1nnc(C(C)C)n1C1CC2CCC(CC2)C1.
What is the InChIKey of 4-(3-bicyclo[3.2.2]nonanyl)-3-methyl-5-propan-2-yl-1,2,4-triazole?
The InChIKey is XSZSJZAQOFLUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3/c1-10(2)15-17-16-11(3)18(15)14-8-12-4-5-13(9-14)7-6-12/h10,12-14H,4-9H2,1-3H3.
What are the key properties of 4-(3-bicyclo[3.2.2]nonanyl)-3-methyl-5-propan-2-yl-1,2,4-triazole?
4-(3-bicyclo[3.2.2]nonanyl)-3-methyl-5-propan-2-yl-1,2,4-triazole has a molecular weight of 247.39 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bicyclo[3.2.2]nonanyl)-3-methyl-5-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 91336246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).