1-[[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]methyl]benzotriazole

C20H22N6 — CID 5271999

IUPAC1-[[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]methyl]benzotriazole
SMILESCN1CCC[C@H]1Cn1c(Cn2nnc3ccccc32)nc2ccccc21
InChIInChI=1S/C20H22N6/c1-24-12-6-7-15(24)13-25-18-10-4-2-8-16(18)21-20(25)14-26-19-11-5-3-9-17(19)22-23-26/h2-5,8-11,15H,6-7,12-14H2,1H3/t15-/m0/s1
InChIKeyWOHHYIKAACTLGO-HNNXBMFYSA-N
MW346.44 g/mol
LogP2.92
Rot. Bonds4

About 1-[[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]methyl]benzotriazole

1-[[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]methyl]benzotriazole (PubChem CID 5271999) has the molecular formula C20H22N6 and a molecular weight of 346.44 g/mol. Its IUPAC name is 1-[[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]methyl]benzotriazole.

Molecular Properties

Compound Name1-[[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]methyl]benzotriazole
PubChem CID5271999
Molecular FormulaC20H22N6
Molecular Weight346.44 g/mol
Exact Mass346.19
IUPAC Name1-[[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]methyl]benzotriazole
SMILESCN1CCC[C@H]1Cn1c(Cn2nnc3ccccc32)nc2ccccc21
InChIInChI=1S/C20H22N6/c1-24-12-6-7-15(24)13-25-18-10-4-2-8-16(18)21-20(25)14-26-19-11-5-3-9-17(19)22-23-26/h2-5,8-11,15H,6-7,12-14H2,1H3/t15-/m0/s1
InChIKeyWOHHYIKAACTLGO-HNNXBMFYSA-N
XLogP2.92
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]methyl]benzotriazole?
The IUPAC name of 1-[[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]methyl]benzotriazole (CID 5271999) is 1-[[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]methyl]benzotriazole.
What is the SMILES notation for 1-[[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]methyl]benzotriazole?
The canonical SMILES for 1-[[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]methyl]benzotriazole is CN1CCC[C@H]1Cn1c(Cn2nnc3ccccc32)nc2ccccc21.
What is the InChIKey of 1-[[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]methyl]benzotriazole?
The InChIKey is WOHHYIKAACTLGO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N6/c1-24-12-6-7-15(24)13-25-18-10-4-2-8-16(18)21-20(25)14-26-19-11-5-3-9-17(19)22-23-26/h2-5,8-11,15H,6-7,12-14H2,1H3/t15-/m0/s1.
What are the key properties of 1-[[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]methyl]benzotriazole?
1-[[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]methyl]benzotriazole has a molecular weight of 346.44 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]methyl]benzotriazole is sourced from PubChem (CID 5271999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).