N-[[5-fluoro-2-(3-methyltriazol-4-yl)phenyl]methyl]propan-1-amine

C13H17FN4 — CID 114078609

IUPACN-[[5-fluoro-2-(3-methyltriazol-4-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1-c1cnnn1C
InChIInChI=1S/C13H17FN4/c1-3-6-15-8-10-7-11(14)4-5-12(10)13-9-16-17-18(13)2/h4-5,7,9,15H,3,6,8H2,1-2H3
InChIKeyGFICEYHGEOSPTQ-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.12
Rot. Bonds5

About N-[[5-fluoro-2-(3-methyltriazol-4-yl)phenyl]methyl]propan-1-amine

N-[[5-fluoro-2-(3-methyltriazol-4-yl)phenyl]methyl]propan-1-amine (PubChem CID 114078609) has the molecular formula C13H17FN4 and a molecular weight of 248.30 g/mol. Its IUPAC name is N-[[5-fluoro-2-(3-methyltriazol-4-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-fluoro-2-(3-methyltriazol-4-yl)phenyl]methyl]propan-1-amine
PubChem CID114078609
Molecular FormulaC13H17FN4
Molecular Weight248.30 g/mol
Exact Mass248.14
IUPAC NameN-[[5-fluoro-2-(3-methyltriazol-4-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)ccc1-c1cnnn1C
InChIInChI=1S/C13H17FN4/c1-3-6-15-8-10-7-11(14)4-5-12(10)13-9-16-17-18(13)2/h4-5,7,9,15H,3,6,8H2,1-2H3
InChIKeyGFICEYHGEOSPTQ-UHFFFAOYSA-N
XLogP2.12
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[5-fluoro-2-(3-methyltriazol-4-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-fluoro-2-(3-methyltriazol-4-yl)phenyl]methyl]propan-1-amine (CID 114078609) is N-[[5-fluoro-2-(3-methyltriazol-4-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-fluoro-2-(3-methyltriazol-4-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-fluoro-2-(3-methyltriazol-4-yl)phenyl]methyl]propan-1-amine is CCCNCc1cc(F)ccc1-c1cnnn1C.
What is the InChIKey of N-[[5-fluoro-2-(3-methyltriazol-4-yl)phenyl]methyl]propan-1-amine?
The InChIKey is GFICEYHGEOSPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4/c1-3-6-15-8-10-7-11(14)4-5-12(10)13-9-16-17-18(13)2/h4-5,7,9,15H,3,6,8H2,1-2H3.
What are the key properties of N-[[5-fluoro-2-(3-methyltriazol-4-yl)phenyl]methyl]propan-1-amine?
N-[[5-fluoro-2-(3-methyltriazol-4-yl)phenyl]methyl]propan-1-amine has a molecular weight of 248.30 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-(3-methyltriazol-4-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 114078609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).