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

C12H13FN4 — CID 43314018

IUPACN-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine
SMILESFc1ccc(-n2cncn2)c(CNC2CC2)c1
InChIInChI=1S/C12H13FN4/c13-10-1-4-12(17-8-14-7-16-17)9(5-10)6-15-11-2-3-11/h1,4-5,7-8,11,15H,2-3,6H2
InChIKeyQCWQTPUOBITIMK-UHFFFAOYSA-N
MW232.26 g/mol
LogP1.66
Rot. Bonds4

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

N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine (PubChem CID 43314018) has the molecular formula C12H13FN4 and a molecular weight of 232.26 g/mol. Its IUPAC name is N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine
PubChem CID43314018
Molecular FormulaC12H13FN4
Molecular Weight232.26 g/mol
Exact Mass232.11
IUPAC NameN-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine
SMILESFc1ccc(-n2cncn2)c(CNC2CC2)c1
InChIInChI=1S/C12H13FN4/c13-10-1-4-12(17-8-14-7-16-17)9(5-10)6-15-11-2-3-11/h1,4-5,7-8,11,15H,2-3,6H2
InChIKeyQCWQTPUOBITIMK-UHFFFAOYSA-N
XLogP1.66
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 51.66
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]-2-methylpropan-2-amine
CID 55148771
N-[[5-fluoro-2-(3-propan-2-ylpyrazol-1-yl)phenyl]methyl]cyclopropanamine
CID 62490188
N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 63071718
N-[[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-fluorophenyl]methyl]cyclopropanamine
CID 115560640
N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]methyl]cyclopropanamine
CID 43581752
N-[[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]cyclopropanamine
CID 55059221
(3R)-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]thiolan-3-amine
CID 95135165
N-[[2-(2-ethylimidazol-1-yl)-5-fluorophenyl]methyl]cyclopropanamine
CID 61405500
N-[[1-(4-fluoro-2-methylphenyl)-5-methylpyrazol-4-yl]methyl]cyclopropanamine
CID 63866539
N-[[5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]cyclopropanamine
CID 114854449
N-[[5-fluoro-2-(2,3,5-trimethylpiperidin-1-yl)phenyl]methyl]cyclopropanamine
CID 114594212
(3R)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-1-methylpiperidin-3-amine
CID 95582573

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine (CID 43314018) is N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine is Fc1ccc(-n2cncn2)c(CNC2CC2)c1.
What is the InChIKey of N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine?
The InChIKey is QCWQTPUOBITIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4/c13-10-1-4-12(17-8-14-7-16-17)9(5-10)6-15-11-2-3-11/h1,4-5,7-8,11,15H,2-3,6H2.
What are the key properties of N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine?
N-[[5-fluoro-2-(1,2,4-triazol-1-yl)phenyl]methyl]cyclopropanamine has a molecular weight of 232.26 g/mol, XLogP of 1.66, 4 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]cyclopropanamine is sourced from PubChem (CID 43314018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).