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

C14H21N7O2 — CID 97059571

IUPAC1-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCCc1nc([C@H]2CN(C(=O)CCCn3cncn3)CCO2)n[nH]1
InChIInChI=1S/C14H21N7O2/c1-2-12-17-14(19-18-12)11-8-20(6-7-23-11)13(22)4-3-5-21-10-15-9-16-21/h9-11H,2-8H2,1H3,(H,17,18,19)/t11-/m1/s1
InChIKeyJJWSFEPYPOLKDQ-LLVKDONJSA-N
MW319.37 g/mol
LogP0.34
Rot. Bonds6

About 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

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 (PubChem CID 97059571) has the molecular formula C14H21N7O2 and a molecular weight of 319.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID97059571
Molecular FormulaC14H21N7O2
Molecular Weight319.37 g/mol
Exact Mass319.18
IUPAC Name1-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESCCc1nc([C@H]2CN(C(=O)CCCn3cncn3)CCO2)n[nH]1
InChIInChI=1S/C14H21N7O2/c1-2-12-17-14(19-18-12)11-8-20(6-7-23-11)13(22)4-3-5-21-10-15-9-16-21/h9-11H,2-8H2,1H3,(H,17,18,19)/t11-/m1/s1
InChIKeyJJWSFEPYPOLKDQ-LLVKDONJSA-N
XLogP0.34
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-5-phenylpent-4-en-1-one
CID 71928774
1-[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 95180594
(3S)-1-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-pyrrol-1-ylbutan-1-one
CID 96996811
(1,3-dimethylpyrazol-4-yl)-[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 96996940
2-cyclopent-2-en-1-yl-1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 71928809
(1,5-dimethylpyrazol-4-yl)-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 97059633
[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(1H-imidazol-5-yl)methanone
CID 71872925
[(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-pyrazin-2-ylmethanone
CID 96996948
1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 138806091
[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(1H-pyrrol-2-yl)methanone
CID 124607635

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nc([C@H]2CN(C(=O)CCCn3cncn3)CCO2)n[nH]1.
What is the InChIKey of 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?
The InChIKey is JJWSFEPYPOLKDQ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21N7O2/c1-2-12-17-14(19-18-12)11-8-20(6-7-23-11)13(22)4-3-5-21-10-15-9-16-21/h9-11H,2-8H2,1H3,(H,17,18,19)/t11-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 319.37 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97059571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).