4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-tert-butyl-1,2,4-triazol-3-one

C18H24N4O2 — CID 124875530

IUPAC4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-tert-butyl-1,2,4-triazol-3-one
SMILESCC(C)(C)n1ncn(C[C@H]2CCN(C(=O)c3ccccc3)C2)c1=O
InChIInChI=1S/C18H24N4O2/c1-18(2,3)22-17(24)21(13-19-22)12-14-9-10-20(11-14)16(23)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3/t14-/m0/s1
InChIKeyYMIGCWNFYOHYSA-AWEZNQCLSA-N
MW328.42 g/mol
LogP1.96
Rot. Bonds3

About 4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-tert-butyl-1,2,4-triazol-3-one

4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-tert-butyl-1,2,4-triazol-3-one (PubChem CID 124875530) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-tert-butyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-tert-butyl-1,2,4-triazol-3-one
PubChem CID124875530
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-tert-butyl-1,2,4-triazol-3-one
SMILESCC(C)(C)n1ncn(C[C@H]2CCN(C(=O)c3ccccc3)C2)c1=O
InChIInChI=1S/C18H24N4O2/c1-18(2,3)22-17(24)21(13-19-22)12-14-9-10-20(11-14)16(23)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3/t14-/m0/s1
InChIKeyYMIGCWNFYOHYSA-AWEZNQCLSA-N
XLogP1.96
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-tert-butyl-1,2,4-triazol-3-one with MolForge

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Related Compounds

1-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-oxopyridine-3-carbonitrile
CID 129481063
2-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 129481188
4-(3-propylpyrrolidine-1-carbonyl)benzoic acid
CID 112700698
phenyl-[(3R)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 100748063
4-(1-benzoylpyrrolidin-3-yl)butyl N-tert-butylcarbamate
CID 174728422
[(3R)-3-(benzotriazol-1-ylmethyl)pyrrolidin-1-yl]-phenylmethanone
CID 129481081
[3-(aminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 119486906
[4-[(2-methylpropan-2-yl)oxymethyl]piperidin-1-yl]-phenylmethanone
CID 142340211
[(3R)-3-[[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 124740652
[4-[(1-benzoylpyrrolidin-3-yl)methyl]piperazin-1-yl]-(1-methylpyrrolidin-2-yl)methanone
CID 127265903
[4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
CID 129481889
(4-tert-butylphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 159043850

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-tert-butyl-1,2,4-triazol-3-one?
The IUPAC name of 4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-tert-butyl-1,2,4-triazol-3-one (CID 124875530) is 4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-tert-butyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-tert-butyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-tert-butyl-1,2,4-triazol-3-one is CC(C)(C)n1ncn(C[C@H]2CCN(C(=O)c3ccccc3)C2)c1=O.
What is the InChIKey of 4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-tert-butyl-1,2,4-triazol-3-one?
The InChIKey is YMIGCWNFYOHYSA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-18(2,3)22-17(24)21(13-19-22)12-14-9-10-20(11-14)16(23)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3/t14-/m0/s1.
What are the key properties of 4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-tert-butyl-1,2,4-triazol-3-one?
4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-tert-butyl-1,2,4-triazol-3-one has a molecular weight of 328.42 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-2-tert-butyl-1,2,4-triazol-3-one is sourced from PubChem (CID 124875530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).