1-[2-[(5-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine

C12H15FN4 — CID 105375108

IUPAC1-[2-[(5-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine
SMILESCNCc1ncnn1Cc1cc(F)ccc1C
InChIInChI=1S/C12H15FN4/c1-9-3-4-11(13)5-10(9)7-17-12(6-14-2)15-8-16-17/h3-5,8,14H,6-7H2,1-2H3
InChIKeyDZEBQOOUYAUYJF-UHFFFAOYSA-N
MW234.28 g/mol
LogP1.49
Rot. Bonds4

About 1-[2-[(5-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine

1-[2-[(5-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine (PubChem CID 105375108) has the molecular formula C12H15FN4 and a molecular weight of 234.28 g/mol. Its IUPAC name is 1-[2-[(5-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-[(5-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine
PubChem CID105375108
Molecular FormulaC12H15FN4
Molecular Weight234.28 g/mol
Exact Mass234.13
IUPAC Name1-[2-[(5-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine
SMILESCNCc1ncnn1Cc1cc(F)ccc1C
InChIInChI=1S/C12H15FN4/c1-9-3-4-11(13)5-10(9)7-17-12(6-14-2)15-8-16-17/h3-5,8,14H,6-7H2,1-2H3
InChIKeyDZEBQOOUYAUYJF-UHFFFAOYSA-N
XLogP1.49
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 114349033
N-[[2-[(2-chloro-5-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine
CID 102620068
1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 63049128
1-[2-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine
CID 107887063
[2-[(2-chloro-5-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 102620083
5-[(5-fluoro-2-methylphenoxy)methyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 102975462
1-[5-[(5-fluoro-2-methylphenyl)methoxy]-2-pyridinyl]-N-methylmethanamine
CID 105370370
1-[1-[(2-bromo-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 43647625
N-[[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 105375094
2-[(5-fluoro-2-methylphenyl)methyl]triazol-4-amine
CID 165479941
1-[3,5-dibromo-4-[(5-fluoro-2-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741857
[1-(5-fluoro-2-methylphenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]hydrazine
CID 105211592

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-[(5-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine (CID 105375108) is 1-[2-[(5-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-[(5-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-[(5-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine is CNCc1ncnn1Cc1cc(F)ccc1C.
What is the InChIKey of 1-[2-[(5-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine?
The InChIKey is DZEBQOOUYAUYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4/c1-9-3-4-11(13)5-10(9)7-17-12(6-14-2)15-8-16-17/h3-5,8,14H,6-7H2,1-2H3.
What are the key properties of 1-[2-[(5-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine?
1-[2-[(5-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine has a molecular weight of 234.28 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 105375108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).