1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone

C18H22N6O2 — CID 167772746

IUPAC1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
SMILESCc1nc2ccccc2n1CC(=O)N1CCC[C@H]1Cn1cc(CO)nn1
InChIInChI=1S/C18H22N6O2/c1-13-19-16-6-2-3-7-17(16)24(13)11-18(26)23-8-4-5-15(23)10-22-9-14(12-25)20-21-22/h2-3,6-7,9,15,25H,4-5,8,10-12H2,1H3/t15-/m0/s1
InChIKeyKAURGTBZAJLWFN-HNNXBMFYSA-N
MW354.41 g/mol
LogP1.12
Rot. Bonds5

About 1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone

1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone (PubChem CID 167772746) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
PubChem CID167772746
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
SMILESCc1nc2ccccc2n1CC(=O)N1CCC[C@H]1Cn1cc(CO)nn1
InChIInChI=1S/C18H22N6O2/c1-13-19-16-6-2-3-7-17(16)24(13)11-18(26)23-8-4-5-15(23)10-22-9-14(12-25)20-21-22/h2-3,6-7,9,15,25H,4-5,8,10-12H2,1H3/t15-/m0/s1
InChIKeyKAURGTBZAJLWFN-HNNXBMFYSA-N
XLogP1.12
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 119650372
(E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 167906141
(E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-5-phenylpent-4-en-1-one
CID 120949960
1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(3-phenylcyclobutyl)ethanone
CID 120949954
3-amino-N-[[1-[2-(2-methylbenzimidazol-1-yl)acetyl]piperidin-2-yl]methyl]propanamide;dihydrochloride
CID 120578364
[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-(2-phenyl-1,3-oxazol-4-yl)methanone
CID 120949956
2-(4-fluorophenoxy)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 120949932
1-(2,6-dimethylpiperidin-1-yl)-2-(2-methylbenzimidazol-1-yl)ethanone
CID 73140279
[2-[(2-methylbenzimidazol-1-yl)methyl]pyrrolidin-1-yl]-(1-phenylimidazol-4-yl)methanone
CID 138989777
(2-chlorofuran-3-yl)-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 120949943
N-(4-aminocyclohexyl)-2-[(2-methylbenzimidazol-1-yl)methyl]pyrrolidine-1-carboxamide
CID 128823439
2-[1-[2-(2-methylbenzimidazol-1-yl)acetyl]piperidin-4-yl]acetamide
CID 131963219

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone?
The IUPAC name of 1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone (CID 167772746) is 1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone is Cc1nc2ccccc2n1CC(=O)N1CCC[C@H]1Cn1cc(CO)nn1.
What is the InChIKey of 1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone?
The InChIKey is KAURGTBZAJLWFN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-13-19-16-6-2-3-7-17(16)24(13)11-18(26)23-8-4-5-15(23)10-22-9-14(12-25)20-21-22/h2-3,6-7,9,15,25H,4-5,8,10-12H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone?
1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone has a molecular weight of 354.41 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone is sourced from PubChem (CID 167772746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).