N-methyl-1-(3-propyltriazol-4-yl)-1-(2,3,4-trifluorophenyl)methanamine

C13H15F3N4 — CID 105038832

IUPACN-methyl-1-(3-propyltriazol-4-yl)-1-(2,3,4-trifluorophenyl)methanamine
SMILESCCCn1nncc1C(NC)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H15F3N4/c1-3-6-20-10(7-18-19-20)13(17-2)8-4-5-9(14)12(16)11(8)15/h4-5,7,13,17H,3,6H2,1-2H3
InChIKeyRLORCBVWZRXIAR-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.41
Rot. Bonds5

About N-methyl-1-(3-propyltriazol-4-yl)-1-(2,3,4-trifluorophenyl)methanamine

N-methyl-1-(3-propyltriazol-4-yl)-1-(2,3,4-trifluorophenyl)methanamine (PubChem CID 105038832) has the molecular formula C13H15F3N4 and a molecular weight of 284.29 g/mol. Its IUPAC name is N-methyl-1-(3-propyltriazol-4-yl)-1-(2,3,4-trifluorophenyl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(3-propyltriazol-4-yl)-1-(2,3,4-trifluorophenyl)methanamine
PubChem CID105038832
Molecular FormulaC13H15F3N4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC NameN-methyl-1-(3-propyltriazol-4-yl)-1-(2,3,4-trifluorophenyl)methanamine
SMILESCCCn1nncc1C(NC)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H15F3N4/c1-3-6-20-10(7-18-19-20)13(17-2)8-4-5-9(14)12(16)11(8)15/h4-5,7,13,17H,3,6H2,1-2H3
InChIKeyRLORCBVWZRXIAR-UHFFFAOYSA-N
XLogP2.41
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluoro-5-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038680
(3-propyltriazol-4-yl)-(2,3,4-trifluorophenyl)methanamine
CID 105038579
1-(2,6-difluorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114688524
1-(3-fluoro-4-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114687190
1-(3-fluoro-5-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114688825
1-(2,5-dibromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038962
N-methyl-1-(3-propyltriazol-4-yl)-1-[4-(trifluoromethyl)phenyl]methanamine
CID 105038531
1-[2-(difluoromethoxy)phenyl]-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038764
N-methyl-1-(4-methylthiophen-3-yl)-1-(3-propyltriazol-4-yl)methanamine
CID 114688675
1-(5-bromo-2-chlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038917
1-(3,4-dichlorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114688813
1-(4-methoxyphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114686853

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-propyltriazol-4-yl)-1-(2,3,4-trifluorophenyl)methanamine?
The IUPAC name of N-methyl-1-(3-propyltriazol-4-yl)-1-(2,3,4-trifluorophenyl)methanamine (CID 105038832) is N-methyl-1-(3-propyltriazol-4-yl)-1-(2,3,4-trifluorophenyl)methanamine.
What is the SMILES notation for N-methyl-1-(3-propyltriazol-4-yl)-1-(2,3,4-trifluorophenyl)methanamine?
The canonical SMILES for N-methyl-1-(3-propyltriazol-4-yl)-1-(2,3,4-trifluorophenyl)methanamine is CCCn1nncc1C(NC)c1ccc(F)c(F)c1F.
What is the InChIKey of N-methyl-1-(3-propyltriazol-4-yl)-1-(2,3,4-trifluorophenyl)methanamine?
The InChIKey is RLORCBVWZRXIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4/c1-3-6-20-10(7-18-19-20)13(17-2)8-4-5-9(14)12(16)11(8)15/h4-5,7,13,17H,3,6H2,1-2H3.
What are the key properties of N-methyl-1-(3-propyltriazol-4-yl)-1-(2,3,4-trifluorophenyl)methanamine?
N-methyl-1-(3-propyltriazol-4-yl)-1-(2,3,4-trifluorophenyl)methanamine has a molecular weight of 284.29 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-propyltriazol-4-yl)-1-(2,3,4-trifluorophenyl)methanamine is sourced from PubChem (CID 105038832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).