N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine

C13H14BrFN4 — CID 107627287

IUPACN-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine
SMILESFc1ccc(Br)c(-n2cc(CNCC3CC3)nn2)c1
InChIInChI=1S/C13H14BrFN4/c14-12-4-3-10(15)5-13(12)19-8-11(17-18-19)7-16-6-9-1-2-9/h3-5,8-9,16H,1-2,6-7H2
InChIKeyBNNFWTXFOQLPAF-UHFFFAOYSA-N
MW325.19 g/mol
LogP2.67
Rot. Bonds5

About N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine

N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine (PubChem CID 107627287) has the molecular formula C13H14BrFN4 and a molecular weight of 325.19 g/mol. Its IUPAC name is N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine.

Molecular Properties

Compound NameN-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine
PubChem CID107627287
Molecular FormulaC13H14BrFN4
Molecular Weight325.19 g/mol
Exact Mass324.04
IUPAC NameN-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine
SMILESFc1ccc(Br)c(-n2cc(CNCC3CC3)nn2)c1
InChIInChI=1S/C13H14BrFN4/c14-12-4-3-10(15)5-13(12)19-8-11(17-18-19)7-16-6-9-1-2-9/h3-5,8-9,16H,1-2,6-7H2
InChIKeyBNNFWTXFOQLPAF-UHFFFAOYSA-N
XLogP2.67
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 52.67
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
N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107627681
2-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]acetic acid
CID 107626227
N-[[1-(2-chloro-4-iodophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine
CID 107607854
N-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205048
5-[1-(2-bromo-5-fluorophenyl)triazol-4-yl]pentanoic acid
CID 107626218
1-(2-bromo-5-fluorophenyl)triazole-4-carbaldehyde
CID 107627644
N-[[1-(2,5-dibromophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205081
N-[[1-(2-chloro-5-fluorophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 107531699
1-[1-(2,5-dibromophenyl)triazol-4-yl]-N-methylmethanamine
CID 66204877
N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine
CID 66205063
1-[1-(2-chloro-5-fluorophenyl)triazol-4-yl]-N-methylmethanamine
CID 107531115

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine?
The IUPAC name of N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine (CID 107627287) is N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine.
What is the SMILES notation for N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine?
The canonical SMILES for N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine is Fc1ccc(Br)c(-n2cc(CNCC3CC3)nn2)c1.
What is the InChIKey of N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine?
The InChIKey is BNNFWTXFOQLPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN4/c14-12-4-3-10(15)5-13(12)19-8-11(17-18-19)7-16-6-9-1-2-9/h3-5,8-9,16H,1-2,6-7H2.
What are the key properties of N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine?
N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine has a molecular weight of 325.19 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine is sourced from PubChem (CID 107627287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).