N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine

C13H17FN4 — CID 55148771

IUPACN-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cc(F)ccc1-n1cncn1
InChIInChI=1S/C13H17FN4/c1-13(2,3)16-7-10-6-11(14)4-5-12(10)18-9-15-8-17-18/h4-6,8-9,16H,7H2,1-3H3
InChIKeyJUSAEIPPJMLZHD-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.29
Rot. Bonds3

About N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine

N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 55148771) has the molecular formula C13H17FN4 and a molecular weight of 248.31 g/mol. Its IUPAC name is N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID55148771
Molecular FormulaC13H17FN4
Molecular Weight248.31 g/mol
Exact Mass248.14
IUPAC NameN-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cc(F)ccc1-n1cncn1
InChIInChI=1S/C13H17FN4/c1-13(2,3)16-7-10-6-11(14)4-5-12(10)18-9-15-8-17-18/h4-6,8-9,16H,7H2,1-3H3
InChIKeyJUSAEIPPJMLZHD-UHFFFAOYSA-N
XLogP2.29
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine
CID 43314018
N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 63071718
N-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 63072475
N-[[5-fluoro-2-(3,4,5-trimethylpyrazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 63071149
N-[[2-bromo-4-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114060881
5-fluoro-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]pyridin-2-amine
CID 75498235
N-[[3-(2,4-difluorophenyl)imidazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107446928
4-fluoro-N-methyl-2-(1,2,4-triazol-1-yl)aniline;hydrochloride
CID 162335623
N-[[2-(4-ethylpiperidin-1-yl)-5-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 63060090
N-[(5-fluoro-2-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 82126804
1-(2,4-difluorophenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine;hydrochloride
CID 47019356
(1S)-1-(5-fluoro-2-methoxyphenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine
CID 94194234

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine (CID 55148771) is N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cc(F)ccc1-n1cncn1.
What is the InChIKey of N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is JUSAEIPPJMLZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4/c1-13(2,3)16-7-10-6-11(14)4-5-12(10)18-9-15-8-17-18/h4-6,8-9,16H,7H2,1-3H3.
What are the key properties of N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine?
N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 248.31 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 55148771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).