N-[[1-(2-chloro-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine

C12H12ClFN4 — CID 107531699

IUPACN-[[1-(2-chloro-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine
SMILESFc1ccc(Cl)c(-n2cc(CNC3CC3)nn2)c1
InChIInChI=1S/C12H12ClFN4/c13-11-4-1-8(14)5-12(11)18-7-10(16-17-18)6-15-9-2-3-9/h1,4-5,7,9,15H,2-3,6H2
InChIKeyHFADUINPMPUWKQ-UHFFFAOYSA-N
MW266.71 g/mol
LogP2.31
Rot. Bonds4

About N-[[1-(2-chloro-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine

N-[[1-(2-chloro-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine (PubChem CID 107531699) has the molecular formula C12H12ClFN4 and a molecular weight of 266.71 g/mol. Its IUPAC name is N-[[1-(2-chloro-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-(2-chloro-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine
PubChem CID107531699
Molecular FormulaC12H12ClFN4
Molecular Weight266.71 g/mol
Exact Mass266.07
IUPAC NameN-[[1-(2-chloro-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine
SMILESFc1ccc(Cl)c(-n2cc(CNC3CC3)nn2)c1
InChIInChI=1S/C12H12ClFN4/c13-11-4-1-8(14)5-12(11)18-7-10(16-17-18)6-15-9-2-3-9/h1,4-5,7,9,15H,2-3,6H2
InChIKeyHFADUINPMPUWKQ-UHFFFAOYSA-N
XLogP2.31
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.71
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 107627683
1-[1-(2-chloro-5-fluorophenyl)triazol-4-yl]-N-methylmethanamine
CID 107531115
N-[[1-[4-chloro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]cyclopropanamine
CID 66205668
N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 81271668
N-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 66205065
N-[[1-(2,4,6-trifluorophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 66205709
2-[1-(2-chloro-5-fluorophenyl)triazol-4-yl]acetic acid
CID 107528876
4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]cyclohexane-1-carboxylic acid
CID 120509901
5-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]piperidin-2-one
CID 84600770
N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine
CID 107627287
N-[[1-(4-methylsulfanylphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 66205641
N-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66205876

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloro-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-(2-chloro-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine (CID 107531699) is N-[[1-(2-chloro-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-(2-chloro-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-(2-chloro-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine is Fc1ccc(Cl)c(-n2cc(CNC3CC3)nn2)c1.
What is the InChIKey of N-[[1-(2-chloro-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine?
The InChIKey is HFADUINPMPUWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4/c13-11-4-1-8(14)5-12(11)18-7-10(16-17-18)6-15-9-2-3-9/h1,4-5,7,9,15H,2-3,6H2.
What are the key properties of N-[[1-(2-chloro-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine?
N-[[1-(2-chloro-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine has a molecular weight of 266.71 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloro-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 107531699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).