3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one

C17H19ClN6O — CID 70777894

IUPAC3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1ccc2nc(C3CCCN3C(=O)CCc3nc(Cl)n[nH]3)[nH]c2c1
InChIInChI=1S/C17H19ClN6O/c1-10-4-5-11-12(9-10)20-16(19-11)13-3-2-8-24(13)15(25)7-6-14-21-17(18)23-22-14/h4-5,9,13H,2-3,6-8H2,1H3,(H,19,20)(H,21,22,23)
InChIKeyCUTPWTVPIVMRMD-UHFFFAOYSA-N
MW358.83 g/mol
LogP2.94
Rot. Bonds4

About 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one

3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 70777894) has the molecular formula C17H19ClN6O and a molecular weight of 358.83 g/mol. Its IUPAC name is 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID70777894
Molecular FormulaC17H19ClN6O
Molecular Weight358.83 g/mol
Exact Mass358.13
IUPAC Name3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1ccc2nc(C3CCCN3C(=O)CCc3nc(Cl)n[nH]3)[nH]c2c1
InChIInChI=1S/C17H19ClN6O/c1-10-4-5-11-12(9-10)20-16(19-11)13-3-2-8-24(13)15(25)7-6-14-21-17(18)23-22-14/h4-5,9,13H,2-3,6-8H2,1H3,(H,19,20)(H,21,22,23)
InChIKeyCUTPWTVPIVMRMD-UHFFFAOYSA-N
XLogP2.94
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 70753192
3-(3,5-dimethoxyphenyl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 48997627
1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 48997075
2-[4-(hydroxymethyl)phenyl]-1-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 95871688
5-methyl-4-[2-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,2-dihydropyrazol-3-one
CID 91828476
[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 70710523
[1-(methoxymethyl)cyclobutyl]-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 96577916
3-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propanoic acid
CID 95725718
cis-(1S,3R)-2,2-dimethyl-3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 122065924
1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)ethanone
CID 86883484
3-(dimethylamino)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[3-(dimethylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one;sulfane
CID 161235105
isoquinolin-1-yl-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one (CID 70777894) is 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one is Cc1ccc2nc(C3CCCN3C(=O)CCc3nc(Cl)n[nH]3)[nH]c2c1.
What is the InChIKey of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is CUTPWTVPIVMRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6O/c1-10-4-5-11-12(9-10)20-16(19-11)13-3-2-8-24(13)15(25)7-6-14-21-17(18)23-22-14/h4-5,9,13H,2-3,6-8H2,1H3,(H,19,20)(H,21,22,23).
What are the key properties of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one?
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 358.83 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 70777894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).