N-[[1-[(3,3-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine

C12H18F2N4 — CID 114225281

IUPACN-[[1-[(3,3-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine
SMILESFC1(F)CCC(Cn2cnc(CNC3CC3)n2)C1
InChIInChI=1S/C12H18F2N4/c13-12(14)4-3-9(5-12)7-18-8-16-11(17-18)6-15-10-1-2-10/h8-10,15H,1-7H2
InChIKeyCXKANJYFUIWGRX-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.97
Rot. Bonds5

About N-[[1-[(3,3-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine

N-[[1-[(3,3-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine (PubChem CID 114225281) has the molecular formula C12H18F2N4 and a molecular weight of 256.30 g/mol. Its IUPAC name is N-[[1-[(3,3-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-[(3,3-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine
PubChem CID114225281
Molecular FormulaC12H18F2N4
Molecular Weight256.30 g/mol
Exact Mass256.15
IUPAC NameN-[[1-[(3,3-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine
SMILESFC1(F)CCC(Cn2cnc(CNC3CC3)n2)C1
InChIInChI=1S/C12H18F2N4/c13-12(14)4-3-9(5-12)7-18-8-16-11(17-18)6-15-10-1-2-10/h8-10,15H,1-7H2
InChIKeyCXKANJYFUIWGRX-UHFFFAOYSA-N
XLogP1.97
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
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-[[1-[(3,3-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-[(3,3-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine (CID 114225281) is N-[[1-[(3,3-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-[(3,3-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-[(3,3-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine is FC1(F)CCC(Cn2cnc(CNC3CC3)n2)C1.
What is the InChIKey of N-[[1-[(3,3-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine?
The InChIKey is CXKANJYFUIWGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4/c13-12(14)4-3-9(5-12)7-18-8-16-11(17-18)6-15-10-1-2-10/h8-10,15H,1-7H2.
What are the key properties of N-[[1-[(3,3-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine?
N-[[1-[(3,3-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine has a molecular weight of 256.30 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3,3-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine is sourced from PubChem (CID 114225281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).