3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine

C8H15FN4 — CID 81105237

IUPAC3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCn1cnnc1CCNCCCF
InChIInChI=1S/C8H15FN4/c1-13-7-11-12-8(13)3-6-10-5-2-4-9/h7,10H,2-6H2,1H3
InChIKeyVEAOJEUENJOVGD-UHFFFAOYSA-N
MW186.23 g/mol
LogP0.31
Rot. Bonds6

About 3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine

3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (PubChem CID 81105237) has the molecular formula C8H15FN4 and a molecular weight of 186.23 g/mol. Its IUPAC name is 3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
PubChem CID81105237
Molecular FormulaC8H15FN4
Molecular Weight186.23 g/mol
Exact Mass186.13
IUPAC Name3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine
SMILESCn1cnnc1CCNCCCF
InChIInChI=1S/C8H15FN4/c1-13-7-11-12-8(13)3-6-10-5-2-4-9/h7,10H,2-6H2,1H3
InChIKeyVEAOJEUENJOVGD-UHFFFAOYSA-N
XLogP0.31
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.31
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 3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The IUPAC name of 3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine (CID 81105237) is 3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine.
What is the SMILES notation for 3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The canonical SMILES for 3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is Cn1cnnc1CCNCCCF.
What is the InChIKey of 3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
The InChIKey is VEAOJEUENJOVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FN4/c1-13-7-11-12-8(13)3-6-10-5-2-4-9/h7,10H,2-6H2,1H3.
What are the key properties of 3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine?
3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine has a molecular weight of 186.23 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propan-1-amine is sourced from PubChem (CID 81105237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).