1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone

C13H22N4O2 — CID 70712709

IUPAC1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
SMILESCc1nc(CC(=O)N2C[C@@H](C)[C@](O)(C(C)C)C2)n[nH]1
InChIInChI=1S/C13H22N4O2/c1-8(2)13(19)7-17(6-9(13)3)12(18)5-11-14-10(4)15-16-11/h8-9,19H,5-7H2,1-4H3,(H,14,15,16)/t9-,13-/m1/s1
InChIKeyPMILNWBRVMOMJJ-NOZJJQNGSA-N
MW266.34 g/mol
LogP0.52
Rot. Bonds3

About 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone

1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone (PubChem CID 70712709) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
PubChem CID70712709
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
SMILESCc1nc(CC(=O)N2C[C@@H](C)[C@](O)(C(C)C)C2)n[nH]1
InChIInChI=1S/C13H22N4O2/c1-8(2)13(19)7-17(6-9(13)3)12(18)5-11-14-10(4)15-16-11/h8-9,19H,5-7H2,1-4H3,(H,14,15,16)/t9-,13-/m1/s1
InChIKeyPMILNWBRVMOMJJ-NOZJJQNGSA-N
XLogP0.52
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
CID 72898008
1-(4-ethyl-4-hydroxypiperidin-1-yl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
CID 138034638
1-[3-(methoxymethyl)-3-phenylazetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
CID 138036087
1-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
CID 138034559
1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 72921999
1-[(5S)-5-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
CID 165427113
9-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97123761
potassium 2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
CID 18739525
1-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
CID 97130234
1-[3,3-dimethyl-2-(1-methylimidazol-2-yl)azetidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
CID 138033333
[2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]methanone
CID 70780034
[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 70780971

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone (CID 70712709) is 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone is Cc1nc(CC(=O)N2C[C@@H](C)[C@](O)(C(C)C)C2)n[nH]1.
What is the InChIKey of 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
The InChIKey is PMILNWBRVMOMJJ-NOZJJQNGSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-8(2)13(19)7-17(6-9(13)3)12(18)5-11-14-10(4)15-16-11/h8-9,19H,5-7H2,1-4H3,(H,14,15,16)/t9-,13-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone?
1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone has a molecular weight of 266.34 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 70712709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).