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

C13H17FN4 — CID 124620014

IUPAC(2S)-1-(2-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine
SMILESC[C@@H](Cc1ccccc1F)NCc1ncnn1C
InChIInChI=1S/C13H17FN4/c1-10(7-11-5-3-4-6-12(11)14)15-8-13-16-9-17-18(13)2/h3-6,9-10,15H,7-8H2,1-2H3/t10-/m0/s1
InChIKeyINDKRQOSAZPUPV-JTQLQIEISA-N
MW248.31 g/mol
LogP1.67
Rot. Bonds5

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

(2S)-1-(2-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine (PubChem CID 124620014) has the molecular formula C13H17FN4 and a molecular weight of 248.31 g/mol. Its IUPAC name is (2S)-1-(2-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(2-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine
PubChem CID124620014
Molecular FormulaC13H17FN4
Molecular Weight248.31 g/mol
Exact Mass248.14
IUPAC Name(2S)-1-(2-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine
SMILESC[C@@H](Cc1ccccc1F)NCc1ncnn1C
InChIInChI=1S/C13H17FN4/c1-10(7-11-5-3-4-6-12(11)14)15-8-13-16-9-17-18(13)2/h3-6,9-10,15H,7-8H2,1-2H3/t10-/m0/s1
InChIKeyINDKRQOSAZPUPV-JTQLQIEISA-N
XLogP1.67
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,4,4-trifluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine
CID 115725795
1-(2-fluorophenyl)-N-[(6-methyl-2-pyridinyl)methyl]propan-2-amine
CID 114829687
1-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]propan-2-amine
CID 115592338
3,3-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine
CID 115681286
(2S)-3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
CID 79249141
1-(2-fluorophenyl)-N-prop-2-enylpropan-2-amine
CID 114827813
3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
CID 79249791
N-ethyl-1-(2-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine
CID 66053104
6-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]hept-5-en-2-amine
CID 115725776
N-[(3-chlorophenyl)methyl]-1-(2-fluorophenyl)propan-2-amine
CID 115592336
N-[(5-bromothiophen-2-yl)methyl]-1-(2-fluorophenyl)propan-2-amine
CID 115592294
N-(cyclopropylmethyl)-1-(2-fluorophenyl)propan-2-amine
CID 115607332

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine?
The IUPAC name of (2S)-1-(2-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine (CID 124620014) is (2S)-1-(2-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine.
What is the SMILES notation for (2S)-1-(2-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine?
The canonical SMILES for (2S)-1-(2-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine is C[C@@H](Cc1ccccc1F)NCc1ncnn1C.
What is the InChIKey of (2S)-1-(2-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine?
The InChIKey is INDKRQOSAZPUPV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17FN4/c1-10(7-11-5-3-4-6-12(11)14)15-8-13-16-9-17-18(13)2/h3-6,9-10,15H,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-1-(2-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine?
(2S)-1-(2-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine has a molecular weight of 248.31 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]propan-2-amine is sourced from PubChem (CID 124620014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).