1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one

C18H22N6O — CID 126428480

IUPAC1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
SMILESCn1cnnc1CCC(=O)N1CCC[C@H]1c1nc2ccccc2n1C
InChIInChI=1S/C18H22N6O/c1-22-12-19-21-16(22)9-10-17(25)24-11-5-8-15(24)18-20-13-6-3-4-7-14(13)23(18)2/h3-4,6-7,12,15H,5,8-11H2,1-2H3/t15-/m0/s1
InChIKeyZVPBBVKMJQCVMM-HNNXBMFYSA-N
MW338.42 g/mol
LogP2.00
Rot. Bonds4

About 1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one

1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one (PubChem CID 126428480) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
PubChem CID126428480
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
SMILESCn1cnnc1CCC(=O)N1CCC[C@H]1c1nc2ccccc2n1C
InChIInChI=1S/C18H22N6O/c1-22-12-19-21-16(22)9-10-17(25)24-11-5-8-15(24)18-20-13-6-3-4-7-14(13)23(18)2/h3-4,6-7,12,15H,5,8-11H2,1-2H3/t15-/m0/s1
InChIKeyZVPBBVKMJQCVMM-HNNXBMFYSA-N
XLogP2.00
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 42536555
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 118763073
3-(2,5-difluorophenyl)-1-[2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 71886897
3-[2-[2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 56821041
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 95231480
4-hydroxy-6-methyl-1-[4-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]pyridin-2-one
CID 91822587
4-hydroxy-6-methyl-1-[4-[2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-4-oxobutyl]pyridin-2-one
CID 171145175
[(1S,2R)-2-ethoxycyclopropyl]-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 124808785
1-[(2S)-2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 94640388
(2S)-1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-2-(tetrazol-1-yl)propan-1-one
CID 125433704
2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-1-[(2R)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 98312687
1-[2-(1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 128962564

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
The IUPAC name of 1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one (CID 126428480) is 1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one is Cn1cnnc1CCC(=O)N1CCC[C@H]1c1nc2ccccc2n1C.
What is the InChIKey of 1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
The InChIKey is ZVPBBVKMJQCVMM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-22-12-19-21-16(22)9-10-17(25)24-11-5-8-15(24)18-20-13-6-3-4-7-14(13)23(18)2/h3-4,6-7,12,15H,5,8-11H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one?
1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one has a molecular weight of 338.42 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one is sourced from PubChem (CID 126428480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).