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

C16H23N5O2 — CID 96996811

IUPAC(3S)-1-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one
SMILESCCc1nc([C@H]2CN(C(=O)C[C@H](C)n3cccc3)CCO2)n[nH]1
InChIInChI=1S/C16H23N5O2/c1-3-14-17-16(19-18-14)13-11-21(8-9-23-13)15(22)10-12(2)20-6-4-5-7-20/h4-7,12-13H,3,8-11H2,1-2H3,(H,17,18,19)/t12-,13+/m0/s1
InChIKeyRATOUKILRAQMJR-QWHCGFSZSA-N
MW317.39 g/mol
LogP1.72
Rot. Bonds5

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

(3S)-1-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one (PubChem CID 96996811) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is (3S)-1-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one.

Molecular Properties

Compound Name(3S)-1-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one
PubChem CID96996811
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name(3S)-1-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one
SMILESCCc1nc([C@H]2CN(C(=O)C[C@H](C)n3cccc3)CCO2)n[nH]1
InChIInChI=1S/C16H23N5O2/c1-3-14-17-16(19-18-14)13-11-21(8-9-23-13)15(22)10-12(2)20-6-4-5-7-20/h4-7,12-13H,3,8-11H2,1-2H3,(H,17,18,19)/t12-,13+/m0/s1
InChIKeyRATOUKILRAQMJR-QWHCGFSZSA-N
XLogP1.72
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(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
(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
2-cyclopent-2-en-1-yl-1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 71928809
1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-5-phenylpent-4-en-1-one
CID 71928774
[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(1H-pyrrol-2-yl)methanone
CID 124607635
2-[benzyl(methyl)amino]-1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 71872781
1-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 97059571
2-(benzotriazol-1-yl)-1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 167874526
4-[2-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-oxoethoxy]benzonitrile
CID 96996849
[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(1H-imidazol-5-yl)methanone
CID 71872925
1-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-2-[(1R,2S)-2-methylcyclohexyl]oxyethanone
CID 96996840
2-(5-chloro-3-methyl-1,2-oxazol-4-yl)-1-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 96996858

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one?
The IUPAC name of (3S)-1-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one (CID 96996811) is (3S)-1-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one.
What is the SMILES notation for (3S)-1-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one?
The canonical SMILES for (3S)-1-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one is CCc1nc([C@H]2CN(C(=O)C[C@H](C)n3cccc3)CCO2)n[nH]1.
What is the InChIKey of (3S)-1-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one?
The InChIKey is RATOUKILRAQMJR-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-3-14-17-16(19-18-14)13-11-21(8-9-23-13)15(22)10-12(2)20-6-4-5-7-20/h4-7,12-13H,3,8-11H2,1-2H3,(H,17,18,19)/t12-,13+/m0/s1.
What are the key properties of (3S)-1-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one?
(3S)-1-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one has a molecular weight of 317.39 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one is sourced from PubChem (CID 96996811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).