[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanamine

C8H14N4O2 — CID 100664503

IUPAC[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanamine
SMILESCO[C@@H]1COC[C@H]1n1cc(CN)nn1
InChIInChI=1S/C8H14N4O2/c1-13-8-5-14-4-7(8)12-3-6(2-9)10-11-12/h3,7-8H,2,4-5,9H2,1H3/t7-,8-/m1/s1
InChIKeyDIFOQOVHIIKTLT-HTQZYQBOSA-N
MW198.23 g/mol
LogP-0.68
Rot. Bonds3

About [1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanamine

[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanamine (PubChem CID 100664503) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is [1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanamine
PubChem CID100664503
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanamine
SMILESCO[C@@H]1COC[C@H]1n1cc(CN)nn1
InChIInChI=1S/C8H14N4O2/c1-13-8-5-14-4-7(8)12-3-6(2-9)10-11-12/h3,7-8H,2,4-5,9H2,1H3/t7-,8-/m1/s1
InChIKeyDIFOQOVHIIKTLT-HTQZYQBOSA-N
XLogP-0.68
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanamine?
The IUPAC name of [1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanamine (CID 100664503) is [1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanamine is CO[C@@H]1COC[C@H]1n1cc(CN)nn1.
What is the InChIKey of [1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanamine?
The InChIKey is DIFOQOVHIIKTLT-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-13-8-5-14-4-7(8)12-3-6(2-9)10-11-12/h3,7-8H,2,4-5,9H2,1H3/t7-,8-/m1/s1.
What are the key properties of [1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanamine?
[1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanamine has a molecular weight of 198.23 g/mol, XLogP of -0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R,4S)-4-methoxyoxolan-3-yl]triazol-4-yl]methanamine is sourced from PubChem (CID 100664503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).