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

C12H15FN4 — CID 114069077

IUPACN-[[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc(F)c1-n1cncn1
InChIInChI=1S/C12H15FN4/c1-9(2)15-6-10-4-3-5-11(13)12(10)17-8-14-7-16-17/h3-5,7-9,15H,6H2,1-2H3
InChIKeyVJXBVZFOTIRYMT-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.90
Rot. Bonds4

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

N-[[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine (PubChem CID 114069077) has the molecular formula C12H15FN4 and a molecular weight of 234.28 g/mol. Its IUPAC name is N-[[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine
PubChem CID114069077
Molecular FormulaC12H15FN4
Molecular Weight234.28 g/mol
Exact Mass234.13
IUPAC NameN-[[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc(F)c1-n1cncn1
InChIInChI=1S/C12H15FN4/c1-9(2)15-6-10-4-3-5-11(13)12(10)17-8-14-7-16-17/h3-5,7-9,15H,6H2,1-2H3
InChIKeyVJXBVZFOTIRYMT-UHFFFAOYSA-N
XLogP1.90
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine (CID 114069077) is N-[[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine is CC(C)NCc1cccc(F)c1-n1cncn1.
What is the InChIKey of N-[[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine?
The InChIKey is VJXBVZFOTIRYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4/c1-9(2)15-6-10-4-3-5-11(13)12(10)17-8-14-7-16-17/h3-5,7-9,15H,6H2,1-2H3.
What are the key properties of N-[[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine?
N-[[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine has a molecular weight of 234.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 114069077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).