4-(2-methylimidazol-1-yl)-1-[(2S)-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one

C17H26N6O2 — CID 96511836

IUPAC4-(2-methylimidazol-1-yl)-1-[(2S)-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one
SMILESCCCc1nc([C@@H]2CN(C(=O)CCCn3ccnc3C)CCO2)n[nH]1
InChIInChI=1S/C17H26N6O2/c1-3-5-15-19-17(21-20-15)14-12-23(10-11-25-14)16(24)6-4-8-22-9-7-18-13(22)2/h7,9,14H,3-6,8,10-12H2,1-2H3,(H,19,20,21)/t14-/m0/s1
InChIKeyAKZQRUPFELWLIK-AWEZNQCLSA-N
MW346.44 g/mol
LogP1.64
Rot. Bonds7

About 4-(2-methylimidazol-1-yl)-1-[(2S)-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one

4-(2-methylimidazol-1-yl)-1-[(2S)-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one (PubChem CID 96511836) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 4-(2-methylimidazol-1-yl)-1-[(2S)-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-methylimidazol-1-yl)-1-[(2S)-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one
PubChem CID96511836
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Name4-(2-methylimidazol-1-yl)-1-[(2S)-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one
SMILESCCCc1nc([C@@H]2CN(C(=O)CCCn3ccnc3C)CCO2)n[nH]1
InChIInChI=1S/C17H26N6O2/c1-3-5-15-19-17(21-20-15)14-12-23(10-11-25-14)16(24)6-4-8-22-9-7-18-13(22)2/h7,9,14H,3-6,8,10-12H2,1-2H3,(H,19,20,21)/t14-/m0/s1
InChIKeyAKZQRUPFELWLIK-AWEZNQCLSA-N
XLogP1.64
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-methyl-3-pyridinyl)-1-[(2R)-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 96511839
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-phenylmethoxy-1-[2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 71872803
2-phenylmethoxy-1-[(2S)-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 96511848
(3S)-1-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one
CID 96996811
1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-5-phenylpent-4-en-1-one
CID 71928774
[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[(2S)-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 129461340
3-(3-chloro-4-methylphenyl)-1-[2-[5-(hydroxymethyl)-1H-1,2,4-triazol-3-yl]morpholin-4-yl]propan-1-one
CID 167968222
4-(2-methylimidazol-1-yl)-1-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]butan-1-one
CID 95788736
[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 97059631
1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 167930673
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 4-(2-methylimidazol-1-yl)-1-[(2S)-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one?
The IUPAC name of 4-(2-methylimidazol-1-yl)-1-[(2S)-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one (CID 96511836) is 4-(2-methylimidazol-1-yl)-1-[(2S)-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one.
What is the SMILES notation for 4-(2-methylimidazol-1-yl)-1-[(2S)-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one?
The canonical SMILES for 4-(2-methylimidazol-1-yl)-1-[(2S)-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one is CCCc1nc([C@@H]2CN(C(=O)CCCn3ccnc3C)CCO2)n[nH]1.
What is the InChIKey of 4-(2-methylimidazol-1-yl)-1-[(2S)-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one?
The InChIKey is AKZQRUPFELWLIK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-3-5-15-19-17(21-20-15)14-12-23(10-11-25-14)16(24)6-4-8-22-9-7-18-13(22)2/h7,9,14H,3-6,8,10-12H2,1-2H3,(H,19,20,21)/t14-/m0/s1.
What are the key properties of 4-(2-methylimidazol-1-yl)-1-[(2S)-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one?
4-(2-methylimidazol-1-yl)-1-[(2S)-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one has a molecular weight of 346.44 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylimidazol-1-yl)-1-[(2S)-2-(5-propyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one is sourced from PubChem (CID 96511836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).