N-[(2-butyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluorophenyl)-N-methylmethanamine

C15H21FN4 — CID 72860138

IUPACN-[(2-butyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluorophenyl)-N-methylmethanamine
SMILESCCCCn1ncnc1CN(C)Cc1ccccc1F
InChIInChI=1S/C15H21FN4/c1-3-4-9-20-15(17-12-18-20)11-19(2)10-13-7-5-6-8-14(13)16/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyYOLQOYDLDFYQGG-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.85
Rot. Bonds7

About N-[(2-butyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluorophenyl)-N-methylmethanamine

N-[(2-butyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluorophenyl)-N-methylmethanamine (PubChem CID 72860138) has the molecular formula C15H21FN4 and a molecular weight of 276.36 g/mol. Its IUPAC name is N-[(2-butyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluorophenyl)-N-methylmethanamine.

Molecular Properties

Compound NameN-[(2-butyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluorophenyl)-N-methylmethanamine
PubChem CID72860138
Molecular FormulaC15H21FN4
Molecular Weight276.36 g/mol
Exact Mass276.18
IUPAC NameN-[(2-butyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluorophenyl)-N-methylmethanamine
SMILESCCCCn1ncnc1CN(C)Cc1ccccc1F
InChIInChI=1S/C15H21FN4/c1-3-4-9-20-15(17-12-18-20)11-19(2)10-13-7-5-6-8-14(13)16/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyYOLQOYDLDFYQGG-UHFFFAOYSA-N
XLogP2.85
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-5-(3-phenoxypropyl)-1,2,4-triazole
CID 72937444
3-chloro-N-[(2-fluorophenyl)methyl]-N-methylpropan-1-amine
CID 61412579
2-bromo-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
CID 80668114
2-fluoro-4-[[(2-fluorophenyl)methyl-methylamino]methyl]aniline
CID 63188598
N-ethyl-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,3-thiazol-2-amine
CID 79771666
N-[[2-[[(2-fluorophenyl)methyl-methylamino]methyl]phenyl]methyl]ethanamine
CID 62435559
[3-[[(2-fluorophenyl)methyl-methylamino]methyl]-2-pyridinyl]methanamine
CID 62895513
1-butyl-N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-6-oxopyridazine-3-carboxamide
CID 55981672
3-[(2-fluorophenyl)methyl-methylamino]propan-1-ol
CID 60674294
N'-[(2-fluorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 43374430
N-[(2-fluorophenyl)methyl]-N-heptyloctan-1-amine
CID 6425660
N',N'-diethyl-N-[(2-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 783899

Frequently Asked Questions

What is the IUPAC name of N-[(2-butyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluorophenyl)-N-methylmethanamine?
The IUPAC name of N-[(2-butyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluorophenyl)-N-methylmethanamine (CID 72860138) is N-[(2-butyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluorophenyl)-N-methylmethanamine.
What is the SMILES notation for N-[(2-butyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluorophenyl)-N-methylmethanamine?
The canonical SMILES for N-[(2-butyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluorophenyl)-N-methylmethanamine is CCCCn1ncnc1CN(C)Cc1ccccc1F.
What is the InChIKey of N-[(2-butyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluorophenyl)-N-methylmethanamine?
The InChIKey is YOLQOYDLDFYQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4/c1-3-4-9-20-15(17-12-18-20)11-19(2)10-13-7-5-6-8-14(13)16/h5-8,12H,3-4,9-11H2,1-2H3.
What are the key properties of N-[(2-butyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluorophenyl)-N-methylmethanamine?
N-[(2-butyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluorophenyl)-N-methylmethanamine has a molecular weight of 276.36 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butyl-1,2,4-triazol-3-yl)methyl]-1-(2-fluorophenyl)-N-methylmethanamine is sourced from PubChem (CID 72860138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).