5-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one

C15H26N4O3 — CID 157013538

IUPAC5-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCCCC[C@@H]1CN(C(=O)c2nn(C)c(=O)[nH]2)C[C@H](C(C)C)O1
InChIInChI=1S/C15H26N4O3/c1-5-6-7-11-8-19(9-12(22-11)10(2)3)14(20)13-16-15(21)18(4)17-13/h10-12H,5-9H2,1-4H3,(H,16,17,21)/t11-,12-/m1/s1
InChIKeyWAXVJDVXCBCUII-VXGBXAGGSA-N
MW310.40 g/mol
LogP1.16
Rot. Bonds5

About 5-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one

5-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 157013538) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is 5-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID157013538
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC Name5-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
SMILESCCCC[C@@H]1CN(C(=O)c2nn(C)c(=O)[nH]2)C[C@H](C(C)C)O1
InChIInChI=1S/C15H26N4O3/c1-5-6-7-11-8-19(9-12(22-11)10(2)3)14(20)13-16-15(21)18(4)17-13/h10-12H,5-9H2,1-4H3,(H,16,17,21)/t11-,12-/m1/s1
InChIKeyWAXVJDVXCBCUII-VXGBXAGGSA-N
XLogP1.16
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one with MolForge

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Related Compounds

2-[2-(2-Cyclobutylmorpholin-4-yl)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-one
CID 128716741
N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-oxo-N-(tetrahydrofuran-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazole-3-carboxamide
CID 136232316
3-(2-Propylmorpholine-4-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136315881
5-[(3-methoxy-4-methylpiperidin-1-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 136590629
3-[(2R)-2-propylmorpholine-4-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136706827
3-[(2S)-2-propylmorpholine-4-carbonyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136706828
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-oxo-N-[[(2S)-oxolan-2-yl]methyl]-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 136903589
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 136903590
5-[(2-cyclopropyl-6-methylmorpholin-4-yl)methyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 137193841
N-ethyl-5-oxo-N-(tetrahydro-2H-pyran-2-ylmethyl)-4,5-dihydro-1H-1,2,4-triazole-3-carboxamide
CID 137255579

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one (CID 157013538) is 5-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one is CCCC[C@@H]1CN(C(=O)c2nn(C)c(=O)[nH]2)C[C@H](C(C)C)O1.
What is the InChIKey of 5-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is WAXVJDVXCBCUII-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-5-6-7-11-8-19(9-12(22-11)10(2)3)14(20)13-16-15(21)18(4)17-13/h10-12H,5-9H2,1-4H3,(H,16,17,21)/t11-,12-/m1/s1.
What are the key properties of 5-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one?
5-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 310.40 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,6S)-2-butyl-6-propan-2-ylmorpholine-4-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 157013538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).