(3R)-1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one

C17H25N5O2 — CID 96511727

IUPAC(3R)-1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one
SMILESCC(C)c1n[nH]c([C@H]2CN(C(=O)C[C@@H](C)n3cccc3)CCO2)n1
InChIInChI=1S/C17H25N5O2/c1-12(2)16-18-17(20-19-16)14-11-22(8-9-24-14)15(23)10-13(3)21-6-4-5-7-21/h4-7,12-14H,8-11H2,1-3H3,(H,18,19,20)/t13-,14-/m1/s1
InChIKeyVIJKUMXZAAYQAF-ZIAGYGMSSA-N
MW331.42 g/mol
LogP2.28
Rot. Bonds5

About (3R)-1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one

(3R)-1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one (PubChem CID 96511727) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3R)-1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one.

Molecular Properties

Compound Name(3R)-1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one
PubChem CID96511727
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name(3R)-1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one
SMILESCC(C)c1n[nH]c([C@H]2CN(C(=O)C[C@@H](C)n3cccc3)CCO2)n1
InChIInChI=1S/C17H25N5O2/c1-12(2)16-18-17(20-19-16)14-11-22(8-9-24-14)15(23)10-13(3)21-6-4-5-7-21/h4-7,12-14H,8-11H2,1-3H3,(H,18,19,20)/t13-,14-/m1/s1
InChIKeyVIJKUMXZAAYQAF-ZIAGYGMSSA-N
XLogP2.28
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(3S)-1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one
CID 96511729
(3S)-1-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one
CID 96996811
3-imidazol-1-yl-1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]propan-1-one
CID 96511815
1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-pyridin-2-ylpropan-1-one
CID 71872857
2-(1-propan-2-ylpyrazol-3-yl)-1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethanone
CID 96512700
2-[(2R)-oxolan-2-yl]-1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethanone
CID 96511705
1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-(1,3-thiazol-4-yl)propan-1-one
CID 96511733
2-(4-fluorophenoxy)-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethanone
CID 71928752
(2S)-2-imidazol-1-yl-1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]propan-1-one
CID 96511763
(2R)-2-imidazol-1-yl-1-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]propan-1-one
CID 96511760
6-methyl-2-[2-oxo-2-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]ethyl]pyridazin-3-one
CID 96511755
(5-ethyl-1,3-oxazol-4-yl)-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methanone
CID 96511796

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one?
The IUPAC name of (3R)-1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one (CID 96511727) is (3R)-1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one.
What is the SMILES notation for (3R)-1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one?
The canonical SMILES for (3R)-1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one is CC(C)c1n[nH]c([C@H]2CN(C(=O)C[C@@H](C)n3cccc3)CCO2)n1.
What is the InChIKey of (3R)-1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one?
The InChIKey is VIJKUMXZAAYQAF-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-12(2)16-18-17(20-19-16)14-11-22(8-9-24-14)15(23)10-13(3)21-6-4-5-7-21/h4-7,12-14H,8-11H2,1-3H3,(H,18,19,20)/t13-,14-/m1/s1.
What are the key properties of (3R)-1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one?
(3R)-1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one has a molecular weight of 331.42 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one is sourced from PubChem (CID 96511727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).