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

C13H17FN4 — CID 113232249

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
SMILESCCn1cnnc1CNCc1ccc(F)c(C)c1
InChIInChI=1S/C13H17FN4/c1-3-18-9-16-17-13(18)8-15-7-11-4-5-12(14)10(2)6-11/h4-6,9,15H,3,7-8H2,1-2H3
InChIKeyPQLPFUFDMROVAF-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.04
Rot. Bonds5

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

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine (PubChem CID 113232249) has the molecular formula C13H17FN4 and a molecular weight of 248.31 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
PubChem CID113232249
Molecular FormulaC13H17FN4
Molecular Weight248.31 g/mol
Exact Mass248.14
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
SMILESCCn1cnnc1CNCc1ccc(F)c(C)c1
InChIInChI=1S/C13H17FN4/c1-3-18-9-16-17-13(18)8-15-7-11-4-5-12(14)10(2)6-11/h4-6,9,15H,3,7-8H2,1-2H3
InChIKeyPQLPFUFDMROVAF-UHFFFAOYSA-N
XLogP2.04
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-4-fluorobenzoic acid
CID 106303533
N-[(3,4-difluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 55024563
1-(4-fluoro-3-methylphenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884423
1-(4-bromo-3-methylphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 66472217
2,2,2-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 62120717
N-[(3-chloro-4-fluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 62538091
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111854488
N,N-diethyl-4-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzenesulfonamide
CID 119121752
3-(2,6-difluoro-3-methylphenyl)-4-ethyl-1,2,4-triazole
CID 82819204
(2S)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-fluorophenyl)propan-2-amine
CID 97230173
N-[(4-fluoro-3-methylphenyl)methyl]-2-methylbutan-1-amine
CID 62692850
3,3,3-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 63226166

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine (CID 113232249) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine is CCn1cnnc1CNCc1ccc(F)c(C)c1.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine?
The InChIKey is PQLPFUFDMROVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4/c1-3-18-9-16-17-13(18)8-15-7-11-4-5-12(14)10(2)6-11/h4-6,9,15H,3,7-8H2,1-2H3.
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine has a molecular weight of 248.31 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine is sourced from PubChem (CID 113232249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).