methyl 3-morpholin-4-yl-1H-1,2,4-triazole-5-carboxylate

C8H12N4O3 — CID 67294429

IUPACmethyl 3-morpholin-4-yl-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(N2CCOCC2)n[nH]1
InChIInChI=1S/C8H12N4O3/c1-14-7(13)6-9-8(11-10-6)12-2-4-15-5-3-12/h2-5H2,1H3,(H,9,10,11)
InChIKeyMIMMZTAJFACOIN-UHFFFAOYSA-N
MW212.21 g/mol
LogP-0.57
Rot. Bonds2

About methyl 3-morpholin-4-yl-1H-1,2,4-triazole-5-carboxylate

methyl 3-morpholin-4-yl-1H-1,2,4-triazole-5-carboxylate (PubChem CID 67294429) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is methyl 3-morpholin-4-yl-1H-1,2,4-triazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-morpholin-4-yl-1H-1,2,4-triazole-5-carboxylate
PubChem CID67294429
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Namemethyl 3-morpholin-4-yl-1H-1,2,4-triazole-5-carboxylate
SMILESCOC(=O)c1nc(N2CCOCC2)n[nH]1
InChIInChI=1S/C8H12N4O3/c1-14-7(13)6-9-8(11-10-6)12-2-4-15-5-3-12/h2-5H2,1H3,(H,9,10,11)
InChIKeyMIMMZTAJFACOIN-UHFFFAOYSA-N
XLogP-0.57
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 6-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)pyridine-2-carboxylate
CID 58508119
4-(5-bromo-1H-1,2,4-triazol-3-yl)morpholine;hydrobromide
CID 110205704
methyl 3-morpholin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxylate
CID 155032728
methyl 2-chloro-4-morpholin-4-yl-1,2-dihydropyrimidine-6-carboxylate
CID 89188097
4-(3-iodo-2H-pyrazolo[3,4-b]pyridin-6-yl)morpholine;methyl 6-morpholin-4-yl-2H-pyrazolo[3,4-b]pyridine-3-carboxylate
CID 162116947
methyl 4-morpholin-4-ylpyrimidine-2-carboxylate
CID 150936080
4-[5-(2,5-dimethylpyrrol-1-yl)-1H-1,2,4-triazol-3-yl]morpholine
CID 10037615
methyl 3-chloro-6-morpholin-4-ylpyridine-2-carboxylate
CID 134159276
methyl 6-morpholin-4-ylpyridazine-3-carboxylate
CID 121206139
methyl 1-methyl-4-morpholin-4-ylpyrazole-5-carboxylate
CID 138110241
methyl 4-[(2-morpholin-4-ylpyrimidine-4-carbonyl)amino]benzoate
CID 109300468
methyl 4-methyl-1-morpholin-4-ylisoquinoline-3-carboxylate
CID 3021583

Frequently Asked Questions

What is the IUPAC name of methyl 3-morpholin-4-yl-1H-1,2,4-triazole-5-carboxylate?
The IUPAC name of methyl 3-morpholin-4-yl-1H-1,2,4-triazole-5-carboxylate (CID 67294429) is methyl 3-morpholin-4-yl-1H-1,2,4-triazole-5-carboxylate.
What is the SMILES notation for methyl 3-morpholin-4-yl-1H-1,2,4-triazole-5-carboxylate?
The canonical SMILES for methyl 3-morpholin-4-yl-1H-1,2,4-triazole-5-carboxylate is COC(=O)c1nc(N2CCOCC2)n[nH]1.
What is the InChIKey of methyl 3-morpholin-4-yl-1H-1,2,4-triazole-5-carboxylate?
The InChIKey is MIMMZTAJFACOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-14-7(13)6-9-8(11-10-6)12-2-4-15-5-3-12/h2-5H2,1H3,(H,9,10,11).
What are the key properties of methyl 3-morpholin-4-yl-1H-1,2,4-triazole-5-carboxylate?
methyl 3-morpholin-4-yl-1H-1,2,4-triazole-5-carboxylate has a molecular weight of 212.21 g/mol, XLogP of -0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-morpholin-4-yl-1H-1,2,4-triazole-5-carboxylate is sourced from PubChem (CID 67294429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).