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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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).