N-[[2-(3-fluoropropyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine

C9H17FN4O — CID 81113678

IUPACN-[[2-(3-fluoropropyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ncnn1CCCF
InChIInChI=1S/C9H17FN4O/c1-15-6-4-11-7-9-12-8-13-14(9)5-2-3-10/h8,11H,2-7H2,1H3
InChIKeyYBALAHCHBGFCFG-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.37
Rot. Bonds8

About N-[[2-(3-fluoropropyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine

N-[[2-(3-fluoropropyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine (PubChem CID 81113678) has the molecular formula C9H17FN4O and a molecular weight of 216.26 g/mol. Its IUPAC name is N-[[2-(3-fluoropropyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[2-(3-fluoropropyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine
PubChem CID81113678
Molecular FormulaC9H17FN4O
Molecular Weight216.26 g/mol
Exact Mass216.14
IUPAC NameN-[[2-(3-fluoropropyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ncnn1CCCF
InChIInChI=1S/C9H17FN4O/c1-15-6-4-11-7-9-12-8-13-14(9)5-2-3-10/h8,11H,2-7H2,1H3
InChIKeyYBALAHCHBGFCFG-UHFFFAOYSA-N
XLogP0.37
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-fluoropropyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[2-(3-fluoropropyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine (CID 81113678) is N-[[2-(3-fluoropropyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[2-(3-fluoropropyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[2-(3-fluoropropyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine is COCCNCc1ncnn1CCCF.
What is the InChIKey of N-[[2-(3-fluoropropyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is YBALAHCHBGFCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FN4O/c1-15-6-4-11-7-9-12-8-13-14(9)5-2-3-10/h8,11H,2-7H2,1H3.
What are the key properties of N-[[2-(3-fluoropropyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine?
N-[[2-(3-fluoropropyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 216.26 g/mol, XLogP of 0.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-fluoropropyl)-1,2,4-triazol-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 81113678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).