3-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one

C19H26N4O3 — CID 95198285

IUPAC3-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESCC[C@@H](OC)C(=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C19H26N4O3/c1-3-16(26-2)18(24)22-11-9-14(10-12-22)13-17-20-21-19(25)23(17)15-7-5-4-6-8-15/h4-8,14,16H,3,9-13H2,1-2H3,(H,21,25)/t16-/m1/s1
InChIKeyZFJACAOJEAKVMJ-MRXNPFEDSA-N
MW358.44 g/mol
LogP1.77
Rot. Bonds6

About 3-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one

3-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 95198285) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one
PubChem CID95198285
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name3-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESCC[C@@H](OC)C(=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C19H26N4O3/c1-3-16(26-2)18(24)22-11-9-14(10-12-22)13-17-20-21-19(25)23(17)15-7-5-4-6-8-15/h4-8,14,16H,3,9-13H2,1-2H3,(H,21,25)/t16-/m1/s1
InChIKeyZFJACAOJEAKVMJ-MRXNPFEDSA-N
XLogP1.77
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

5-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 95201589
4-phenyl-3-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 50966934
3-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 56748677
3-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 56708911
4-(4-bromophenyl)-3-[[1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67355709
3-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91628737
4-[4-(4-aminophenyl)phenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 77444100
1-(4-aminopiperidin-1-yl)-2-methoxybutan-1-one
CID 119374175
(2R)-1-(4-benzylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 28567351
3-[4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 91628711
4-(2-methylphenyl)-3-[[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 91628738
1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one
CID 25219771

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one (CID 95198285) is 3-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one is CC[C@@H](OC)C(=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2)CC1.
What is the InChIKey of 3-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is ZFJACAOJEAKVMJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-3-16(26-2)18(24)22-11-9-14(10-12-22)13-17-20-21-19(25)23(17)15-7-5-4-6-8-15/h4-8,14,16H,3,9-13H2,1-2H3,(H,21,25)/t16-/m1/s1.
What are the key properties of 3-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one?
3-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 358.44 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2R)-2-methoxybutanoyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95198285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).