1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]cyclobutane-1-carbonitrile

C15H21N5O2 — CID 97018917

IUPAC1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]cyclobutane-1-carbonitrile
SMILESCC(C)c1n[nH]c([C@H]2CN(C(=O)C3(C#N)CCC3)CCO2)n1
InChIInChI=1S/C15H21N5O2/c1-10(2)12-17-13(19-18-12)11-8-20(6-7-22-11)14(21)15(9-16)4-3-5-15/h10-11H,3-8H2,1-2H3,(H,17,18,19)/t11-/m1/s1
InChIKeyJUGIKPQBKKAROC-LLVKDONJSA-N
MW303.37 g/mol
LogP1.52
Rot. Bonds3

About 1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]cyclobutane-1-carbonitrile

1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]cyclobutane-1-carbonitrile (PubChem CID 97018917) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]cyclobutane-1-carbonitrile
PubChem CID97018917
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Name1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]cyclobutane-1-carbonitrile
SMILESCC(C)c1n[nH]c([C@H]2CN(C(=O)C3(C#N)CCC3)CCO2)n1
InChIInChI=1S/C15H21N5O2/c1-10(2)12-17-13(19-18-12)11-8-20(6-7-22-11)14(21)15(9-16)4-3-5-15/h10-11H,3-8H2,1-2H3,(H,17,18,19)/t11-/m1/s1
InChIKeyJUGIKPQBKKAROC-LLVKDONJSA-N
XLogP1.52
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholine-4-carbonyl]cyclobutane-1-carbonitrile
CID 167963882
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
(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
[6-(dimethylamino)pyridazin-3-yl]-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methanone
CID 96511678
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methanone
CID 96511671
(2-methyl-1H-imidazol-5-yl)-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methanone
CID 96512691
(2,5-dimethylthiophen-3-yl)-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholin-4-yl]methanone
CID 71928746
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
(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
(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
(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 1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]cyclobutane-1-carbonitrile (CID 97018917) is 1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]cyclobutane-1-carbonitrile is CC(C)c1n[nH]c([C@H]2CN(C(=O)C3(C#N)CCC3)CCO2)n1.
What is the InChIKey of 1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]cyclobutane-1-carbonitrile?
The InChIKey is JUGIKPQBKKAROC-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21N5O2/c1-10(2)12-17-13(19-18-12)11-8-20(6-7-22-11)14(21)15(9-16)4-3-5-15/h10-11H,3-8H2,1-2H3,(H,17,18,19)/t11-/m1/s1.
What are the key properties of 1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]cyclobutane-1-carbonitrile?
1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]cyclobutane-1-carbonitrile has a molecular weight of 303.37 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)morpholine-4-carbonyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 97018917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).