2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1-morpholin-4-ylpropan-1-one

C10H17N5O2 — CID 55152212

IUPAC2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1-morpholin-4-ylpropan-1-one
SMILESCC(C(=O)N1CCOCC1)n1cnc(CN)n1
InChIInChI=1S/C10H17N5O2/c1-8(15-7-12-9(6-11)13-15)10(16)14-2-4-17-5-3-14/h7-8H,2-6,11H2,1H3
InChIKeyMDDDHURBBJXGSJ-UHFFFAOYSA-N
MW239.28 g/mol
LogP-0.84
Rot. Bonds3

About 2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1-morpholin-4-ylpropan-1-one

2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1-morpholin-4-ylpropan-1-one (PubChem CID 55152212) has the molecular formula C10H17N5O2 and a molecular weight of 239.28 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1-morpholin-4-ylpropan-1-one
PubChem CID55152212
Molecular FormulaC10H17N5O2
Molecular Weight239.28 g/mol
Exact Mass239.14
IUPAC Name2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1-morpholin-4-ylpropan-1-one
SMILESCC(C(=O)N1CCOCC1)n1cnc(CN)n1
InChIInChI=1S/C10H17N5O2/c1-8(15-7-12-9(6-11)13-15)10(16)14-2-4-17-5-3-14/h7-8H,2-6,11H2,1H3
InChIKeyMDDDHURBBJXGSJ-UHFFFAOYSA-N
XLogP-0.84
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1-morpholin-4-ylpropan-1-one (CID 55152212) is 2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1-morpholin-4-ylpropan-1-one is CC(C(=O)N1CCOCC1)n1cnc(CN)n1.
What is the InChIKey of 2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is MDDDHURBBJXGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O2/c1-8(15-7-12-9(6-11)13-15)10(16)14-2-4-17-5-3-14/h7-8H,2-6,11H2,1H3.
What are the key properties of 2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1-morpholin-4-ylpropan-1-one?
2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 239.28 g/mol, XLogP of -0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 55152212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).