[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone

C22H22N6O — CID 55856049

IUPAC[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone
SMILESCc1cccc(-n2nnc(C(=O)N3CCCC3c3nc4ccccc4[nH]3)c2C)c1
InChIInChI=1S/C22H22N6O/c1-14-7-5-8-16(13-14)28-15(2)20(25-26-28)22(29)27-12-6-11-19(27)21-23-17-9-3-4-10-18(17)24-21/h3-5,7-10,13,19H,6,11-12H2,1-2H3,(H,23,24)
InChIKeyAUGFWWIWBXONHF-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.74
Rot. Bonds3

About [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone

[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone (PubChem CID 55856049) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone
PubChem CID55856049
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone
SMILESCc1cccc(-n2nnc(C(=O)N3CCCC3c3nc4ccccc4[nH]3)c2C)c1
InChIInChI=1S/C22H22N6O/c1-14-7-5-8-16(13-14)28-15(2)20(25-26-28)22(29)27-12-6-11-19(27)21-23-17-9-3-4-10-18(17)24-21/h3-5,7-10,13,19H,6,11-12H2,1-2H3,(H,23,24)
InChIKeyAUGFWWIWBXONHF-UHFFFAOYSA-N
XLogP3.74
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-methyl-1-(3-methylphenyl)triazol-4-yl]-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 55910905
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone
CID 25389944
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 51269941
4-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 25346217
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4,5-dichloro-1-methylpyrrol-2-yl)methanone
CID 55629262
isoquinolin-1-yl-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 60612000
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 51331975
N-[3-[2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 51269960
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone
CID 25388696
[5-methyl-1-(4-methylphenyl)triazol-4-yl]-[2-(6-methyl-2-pyridinyl)pyrrolidin-1-yl]methanone
CID 126776787
[(2S)-2-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone?
The IUPAC name of [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone (CID 55856049) is [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone.
What is the SMILES notation for [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone?
The canonical SMILES for [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone is Cc1cccc(-n2nnc(C(=O)N3CCCC3c3nc4ccccc4[nH]3)c2C)c1.
What is the InChIKey of [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone?
The InChIKey is AUGFWWIWBXONHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-14-7-5-8-16(13-14)28-15(2)20(25-26-28)22(29)27-12-6-11-19(27)21-23-17-9-3-4-10-18(17)24-21/h3-5,7-10,13,19H,6,11-12H2,1-2H3,(H,23,24).
What are the key properties of [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone?
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone has a molecular weight of 386.46 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[5-methyl-1-(3-methylphenyl)triazol-4-yl]methanone is sourced from PubChem (CID 55856049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).