4-[(1E)-cycloocten-1-yl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole

C15H24N4 — CID 11994218

IUPAC4-[(1E)-cycloocten-1-yl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole
SMILESC1=C(/c2cn(C[C@@H]3CCCN3)nn2)CCCCCC/1
InChIInChI=1S/C15H24N4/c1-2-4-7-13(8-5-3-1)15-12-19(18-17-15)11-14-9-6-10-16-14/h7,12,14,16H,1-6,8-11H2/b13-7+/t14-/m0/s1
InChIKeyLOGPSFOPXXRKSN-GUNGLEHYSA-N
MW260.38 g/mol
LogP2.77
Rot. Bonds3

About 4-[(1E)-cycloocten-1-yl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole

4-[(1E)-cycloocten-1-yl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole (PubChem CID 11994218) has the molecular formula C15H24N4 and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-[(1E)-cycloocten-1-yl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole.

Molecular Properties

Compound Name4-[(1E)-cycloocten-1-yl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole
PubChem CID11994218
Molecular FormulaC15H24N4
Molecular Weight260.38 g/mol
Exact Mass260.20
IUPAC Name4-[(1E)-cycloocten-1-yl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole
SMILESC1=C(/c2cn(C[C@@H]3CCCN3)nn2)CCCCCC/1
InChIInChI=1S/C15H24N4/c1-2-4-7-13(8-5-3-1)15-12-19(18-17-15)11-14-9-6-10-16-14/h7,12,14,16H,1-6,8-11H2/b13-7+/t14-/m0/s1
InChIKeyLOGPSFOPXXRKSN-GUNGLEHYSA-N
XLogP2.77
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-cycloocten-1-yl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole?
The IUPAC name of 4-[(1E)-cycloocten-1-yl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole (CID 11994218) is 4-[(1E)-cycloocten-1-yl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole.
What is the SMILES notation for 4-[(1E)-cycloocten-1-yl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole?
The canonical SMILES for 4-[(1E)-cycloocten-1-yl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole is C1=C(/c2cn(C[C@@H]3CCCN3)nn2)CCCCCC/1.
What is the InChIKey of 4-[(1E)-cycloocten-1-yl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole?
The InChIKey is LOGPSFOPXXRKSN-GUNGLEHYSA-N. The full InChI is InChI=1S/C15H24N4/c1-2-4-7-13(8-5-3-1)15-12-19(18-17-15)11-14-9-6-10-16-14/h7,12,14,16H,1-6,8-11H2/b13-7+/t14-/m0/s1.
What are the key properties of 4-[(1E)-cycloocten-1-yl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole?
4-[(1E)-cycloocten-1-yl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole has a molecular weight of 260.38 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-cycloocten-1-yl]-1-[[(2S)-pyrrolidin-2-yl]methyl]triazole is sourced from PubChem (CID 11994218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).