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

C13H14F2N4 — CID 82923811

IUPACN-[[1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine
SMILESFc1ccc(Cn2cnc(CNC3CC3)n2)cc1F
InChIInChI=1S/C13H14F2N4/c14-11-4-1-9(5-12(11)15)7-19-8-17-13(18-19)6-16-10-2-3-10/h1,4-5,8,10,16H,2-3,6-7H2
InChIKeyVKTHBFCBVHOPNA-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.86
Rot. Bonds5

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

N-[[1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine (PubChem CID 82923811) has the molecular formula C13H14F2N4 and a molecular weight of 264.28 g/mol. Its IUPAC name is N-[[1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine
PubChem CID82923811
Molecular FormulaC13H14F2N4
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC NameN-[[1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine
SMILESFc1ccc(Cn2cnc(CNC3CC3)n2)cc1F
InChIInChI=1S/C13H14F2N4/c14-11-4-1-9(5-12(11)15)7-19-8-17-13(18-19)6-16-10-2-3-10/h1,4-5,8,10,16H,2-3,6-7H2
InChIKeyVKTHBFCBVHOPNA-UHFFFAOYSA-N
XLogP1.86
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methyl]cyclopropanamine
CID 82930291
[1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 82924780
N-[[1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 82924328
N-[[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine
CID 82920458
1-[(3,4-difluorophenyl)methyl]-3-iodo-1,2,4-triazole
CID 82935002
N-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 82919208
N-[[1-[(3-chloro-4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]cyclopropanamine
CID 103041569
N-[[1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]propan-2-amine
CID 107888073
N-[(3,4-difluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 65091754
N-[(3,4-difluorophenyl)methyl]-1-methylazepan-4-amine
CID 65070298
N-[(3,4-difluorophenyl)methyl]azepan-4-amine
CID 103981875
1-[1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]ethanamine
CID 105359676

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine (CID 82923811) is N-[[1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine is Fc1ccc(Cn2cnc(CNC3CC3)n2)cc1F.
What is the InChIKey of N-[[1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine?
The InChIKey is VKTHBFCBVHOPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4/c14-11-4-1-9(5-12(11)15)7-19-8-17-13(18-19)6-16-10-2-3-10/h1,4-5,8,10,16H,2-3,6-7H2.
What are the key properties of N-[[1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine?
N-[[1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine has a molecular weight of 264.28 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3,4-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine is sourced from PubChem (CID 82923811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).