1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone

C19H24N6O — CID 126431416

IUPAC1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone
SMILESCc1nc([C@@H]2CCCN2C(=O)Cn2c(C(C)C)nc3ccccc32)n[nH]1
InChIInChI=1S/C19H24N6O/c1-12(2)19-21-14-7-4-5-8-15(14)25(19)11-17(26)24-10-6-9-16(24)18-20-13(3)22-23-18/h4-5,7-8,12,16H,6,9-11H2,1-3H3,(H,20,22,23)/t16-/m0/s1
InChIKeyUJLGOCNCDFOAHW-INIZCTEOSA-N
MW352.44 g/mol
LogP2.95
Rot. Bonds4

About 1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone

1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone (PubChem CID 126431416) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone
PubChem CID126431416
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone
SMILESCc1nc([C@@H]2CCCN2C(=O)Cn2c(C(C)C)nc3ccccc32)n[nH]1
InChIInChI=1S/C19H24N6O/c1-12(2)19-21-14-7-4-5-8-15(14)25(19)11-17(26)24-10-6-9-16(24)18-20-13(3)22-23-18/h4-5,7-8,12,16H,6,9-11H2,1-3H3,(H,20,22,23)/t16-/m0/s1
InChIKeyUJLGOCNCDFOAHW-INIZCTEOSA-N
XLogP2.95
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 91842583
3-(benzenesulfonyl)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 90652084
1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-pyridin-4-ylethanone
CID 99994061
1-morpholin-4-yl-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone
CID 16996586
1-[(3aS,5S,6S,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone
CID 118790261
(1-methylindazol-3-yl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 87052010
2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 99972032
3-methyl-1-[4-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 126445130
3-(2-chlorophenoxy)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 129492126
1H-indazol-3-yl-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 77079275
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 119650372
2-[(4-fluorophenyl)methyl-methylamino]-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 90652506

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone?
The IUPAC name of 1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone (CID 126431416) is 1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone is Cc1nc([C@@H]2CCCN2C(=O)Cn2c(C(C)C)nc3ccccc32)n[nH]1.
What is the InChIKey of 1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone?
The InChIKey is UJLGOCNCDFOAHW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24N6O/c1-12(2)19-21-14-7-4-5-8-15(14)25(19)11-17(26)24-10-6-9-16(24)18-20-13(3)22-23-18/h4-5,7-8,12,16H,6,9-11H2,1-3H3,(H,20,22,23)/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone?
1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone has a molecular weight of 352.44 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(2-propan-2-ylbenzimidazol-1-yl)ethanone is sourced from PubChem (CID 126431416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).