N-[[3-(2-fluoro-4-methylphenyl)triazol-4-yl]methyl]cyclopropanamine

C13H15FN4 — CID 107451270

IUPACN-[[3-(2-fluoro-4-methylphenyl)triazol-4-yl]methyl]cyclopropanamine
SMILESCc1ccc(-n2nncc2CNC2CC2)c(F)c1
InChIInChI=1S/C13H15FN4/c1-9-2-5-13(12(14)6-9)18-11(8-16-17-18)7-15-10-3-4-10/h2,5-6,8,10,15H,3-4,7H2,1H3
InChIKeyGAXFAQVGCDUHRP-UHFFFAOYSA-N
MW246.29 g/mol
LogP1.97
Rot. Bonds4

About N-[[3-(2-fluoro-4-methylphenyl)triazol-4-yl]methyl]cyclopropanamine

N-[[3-(2-fluoro-4-methylphenyl)triazol-4-yl]methyl]cyclopropanamine (PubChem CID 107451270) has the molecular formula C13H15FN4 and a molecular weight of 246.29 g/mol. Its IUPAC name is N-[[3-(2-fluoro-4-methylphenyl)triazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-(2-fluoro-4-methylphenyl)triazol-4-yl]methyl]cyclopropanamine
PubChem CID107451270
Molecular FormulaC13H15FN4
Molecular Weight246.29 g/mol
Exact Mass246.13
IUPAC NameN-[[3-(2-fluoro-4-methylphenyl)triazol-4-yl]methyl]cyclopropanamine
SMILESCc1ccc(-n2nncc2CNC2CC2)c(F)c1
InChIInChI=1S/C13H15FN4/c1-9-2-5-13(12(14)6-9)18-11(8-16-17-18)7-15-10-3-4-10/h2,5-6,8,10,15H,3-4,7H2,1H3
InChIKeyGAXFAQVGCDUHRP-UHFFFAOYSA-N
XLogP1.97
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-fluoro-4-methylphenyl)triazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-(2-fluoro-4-methylphenyl)triazol-4-yl]methyl]cyclopropanamine (CID 107451270) is N-[[3-(2-fluoro-4-methylphenyl)triazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-(2-fluoro-4-methylphenyl)triazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-(2-fluoro-4-methylphenyl)triazol-4-yl]methyl]cyclopropanamine is Cc1ccc(-n2nncc2CNC2CC2)c(F)c1.
What is the InChIKey of N-[[3-(2-fluoro-4-methylphenyl)triazol-4-yl]methyl]cyclopropanamine?
The InChIKey is GAXFAQVGCDUHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4/c1-9-2-5-13(12(14)6-9)18-11(8-16-17-18)7-15-10-3-4-10/h2,5-6,8,10,15H,3-4,7H2,1H3.
What are the key properties of N-[[3-(2-fluoro-4-methylphenyl)triazol-4-yl]methyl]cyclopropanamine?
N-[[3-(2-fluoro-4-methylphenyl)triazol-4-yl]methyl]cyclopropanamine has a molecular weight of 246.29 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-fluoro-4-methylphenyl)triazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 107451270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).