N-[[1-(3-chloro-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine

C13H16ClFN4 — CID 107370975

IUPACN-[[1-(3-chloro-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn(-c2cc(F)cc(Cl)c2)nn1
InChIInChI=1S/C13H16ClFN4/c1-9(2)6-16-7-12-8-19(18-17-12)13-4-10(14)3-11(15)5-13/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyVLQYXCVJQROGKI-UHFFFAOYSA-N
MW282.75 g/mol
LogP2.81
Rot. Bonds5

About N-[[1-(3-chloro-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine

N-[[1-(3-chloro-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 107370975) has the molecular formula C13H16ClFN4 and a molecular weight of 282.75 g/mol. Its IUPAC name is N-[[1-(3-chloro-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-(3-chloro-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID107370975
Molecular FormulaC13H16ClFN4
Molecular Weight282.75 g/mol
Exact Mass282.10
IUPAC NameN-[[1-(3-chloro-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cn(-c2cc(F)cc(Cl)c2)nn1
InChIInChI=1S/C13H16ClFN4/c1-9(2)6-16-7-12-8-19(18-17-12)13-4-10(14)3-11(15)5-13/h3-5,8-9,16H,6-7H2,1-2H3
InChIKeyVLQYXCVJQROGKI-UHFFFAOYSA-N
XLogP2.81
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(3-fluoro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107335706
2-methyl-N-[[1-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205092
N-[[1-(3-chloro-5-fluorophenyl)pyrazol-3-yl]methyl]-2-methylpropan-1-amine
CID 107370969
1-(3-chloro-5-fluorophenyl)-4-(chloromethyl)triazole
CID 107370651
N-[[1-(3-bromo-5-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107580484
N-[[1-(2,5-dichlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66205876
N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107627681
2-methyl-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205274
N-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66206898
N-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66206892
N-[[1-(3-fluorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205643
N-[[1-(2-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66205277

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chloro-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-(3-chloro-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine (CID 107370975) is N-[[1-(3-chloro-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-(3-chloro-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-(3-chloro-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cn(-c2cc(F)cc(Cl)c2)nn1.
What is the InChIKey of N-[[1-(3-chloro-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is VLQYXCVJQROGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN4/c1-9(2)6-16-7-12-8-19(18-17-12)13-4-10(14)3-11(15)5-13/h3-5,8-9,16H,6-7H2,1-2H3.
What are the key properties of N-[[1-(3-chloro-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[1-(3-chloro-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 282.75 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chloro-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107370975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).