1-[3-(3-aminopropyl)triazol-4-yl]-2-methoxyethanone

C8H14N4O2 — CID 165451295

IUPAC1-[3-(3-aminopropyl)triazol-4-yl]-2-methoxyethanone
SMILESCOCC(=O)c1cnnn1CCCN
InChIInChI=1S/C8H14N4O2/c1-14-6-8(13)7-5-10-11-12(7)4-2-3-9/h5H,2-4,6,9H2,1H3
InChIKeySGWYCYXBVANLGM-UHFFFAOYSA-N
MW198.23 g/mol
LogP-0.54
Rot. Bonds6

About 1-[3-(3-aminopropyl)triazol-4-yl]-2-methoxyethanone

1-[3-(3-aminopropyl)triazol-4-yl]-2-methoxyethanone (PubChem CID 165451295) has the molecular formula C8H14N4O2 and a molecular weight of 198.23 g/mol. Its IUPAC name is 1-[3-(3-aminopropyl)triazol-4-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[3-(3-aminopropyl)triazol-4-yl]-2-methoxyethanone
PubChem CID165451295
Molecular FormulaC8H14N4O2
Molecular Weight198.23 g/mol
Exact Mass198.11
IUPAC Name1-[3-(3-aminopropyl)triazol-4-yl]-2-methoxyethanone
SMILESCOCC(=O)c1cnnn1CCCN
InChIInChI=1S/C8H14N4O2/c1-14-6-8(13)7-5-10-11-12(7)4-2-3-9/h5H,2-4,6,9H2,1H3
InChIKeySGWYCYXBVANLGM-UHFFFAOYSA-N
XLogP-0.54
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-aminopropyl)triazol-4-yl]-2-methoxyethanone?
The IUPAC name of 1-[3-(3-aminopropyl)triazol-4-yl]-2-methoxyethanone (CID 165451295) is 1-[3-(3-aminopropyl)triazol-4-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[3-(3-aminopropyl)triazol-4-yl]-2-methoxyethanone?
The canonical SMILES for 1-[3-(3-aminopropyl)triazol-4-yl]-2-methoxyethanone is COCC(=O)c1cnnn1CCCN.
What is the InChIKey of 1-[3-(3-aminopropyl)triazol-4-yl]-2-methoxyethanone?
The InChIKey is SGWYCYXBVANLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2/c1-14-6-8(13)7-5-10-11-12(7)4-2-3-9/h5H,2-4,6,9H2,1H3.
What are the key properties of 1-[3-(3-aminopropyl)triazol-4-yl]-2-methoxyethanone?
1-[3-(3-aminopropyl)triazol-4-yl]-2-methoxyethanone has a molecular weight of 198.23 g/mol, XLogP of -0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-aminopropyl)triazol-4-yl]-2-methoxyethanone is sourced from PubChem (CID 165451295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).