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

C13H17FN4 — CID 66207273

IUPACN-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCc1ccc(-n2cc(CNC(C)C)nn2)cc1F
InChIInChI=1S/C13H17FN4/c1-9(2)15-7-11-8-18(17-16-11)12-5-4-10(3)13(14)6-12/h4-6,8-9,15H,7H2,1-3H3
InChIKeyBFNBKUZCGRHGLL-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.21
Rot. Bonds4

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

N-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine (PubChem CID 66207273) has the molecular formula C13H17FN4 and a molecular weight of 248.30 g/mol. Its IUPAC name is N-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine
PubChem CID66207273
Molecular FormulaC13H17FN4
Molecular Weight248.30 g/mol
Exact Mass248.14
IUPAC NameN-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCc1ccc(-n2cc(CNC(C)C)nn2)cc1F
InChIInChI=1S/C13H17FN4/c1-9(2)15-7-11-8-18(17-16-11)12-5-4-10(3)13(14)6-12/h4-6,8-9,15H,7H2,1-3H3
InChIKeyBFNBKUZCGRHGLL-UHFFFAOYSA-N
XLogP2.21
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(4-fluorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205038
N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine
CID 66204268
N-[[1-(2,5-difluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 103587741
N-[[1-(3-fluorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205643
N-[[1-(2,5-dimethylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205044
N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]methyl]propan-2-amine
CID 66206289
N-[[1-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107623521
(1S)-1-[1-(3-fluoro-4-methylphenyl)triazol-4-yl]ethanol
CID 129393826
4-(1-chloroethyl)-1-(3-fluoro-4-methylphenyl)triazole
CID 81444967
N-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66206898
N-[[1-(3,4-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine
CID 66204430
1-[1-(3-bromo-4-methylphenyl)triazol-4-yl]-N-methylmethanamine
CID 66207331

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine (CID 66207273) is N-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine is Cc1ccc(-n2cc(CNC(C)C)nn2)cc1F.
What is the InChIKey of N-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine?
The InChIKey is BFNBKUZCGRHGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4/c1-9(2)15-7-11-8-18(17-16-11)12-5-4-10(3)13(14)6-12/h4-6,8-9,15H,7H2,1-3H3.
What are the key properties of N-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine?
N-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine has a molecular weight of 248.30 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 66207273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).