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

C15H21FN4 — CID 114349033

IUPACN-[[2-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
SMILESCc1cc(F)ccc1Cn1ncnc1CNCC(C)C
InChIInChI=1S/C15H21FN4/c1-11(2)7-17-8-15-18-10-19-20(15)9-13-4-5-14(16)6-12(13)3/h4-6,10-11,17H,7-9H2,1-3H3
InChIKeyGSNMFSLSOGAPCA-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.52
Rot. Bonds6

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

N-[[2-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine (PubChem CID 114349033) has the molecular formula C15H21FN4 and a molecular weight of 276.36 g/mol. Its IUPAC name is N-[[2-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
PubChem CID114349033
Molecular FormulaC15H21FN4
Molecular Weight276.36 g/mol
Exact Mass276.18
IUPAC NameN-[[2-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
SMILESCc1cc(F)ccc1Cn1ncnc1CNCC(C)C
InChIInChI=1S/C15H21FN4/c1-11(2)7-17-8-15-18-10-19-20(15)9-13-4-5-14(16)6-12(13)3/h4-6,10-11,17H,7-9H2,1-3H3
InChIKeyGSNMFSLSOGAPCA-UHFFFAOYSA-N
XLogP2.52
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(5-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-N-methylmethanamine
CID 105375108
N-[[2-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 103041258
N-[[3-[(4-fluoro-2-methylphenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-1-amine
CID 114349347
N-[[2-[(2-chloro-5-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]ethanamine
CID 102620068
2-methyl-N-[[2-[(1-methylpyrazol-3-yl)methyl]-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 82872224
3-(4-fluoro-2-methylphenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 64664397
N-[[1-[(2-bromo-4-fluorophenyl)methyl]imidazol-2-yl]methyl]-2-methylpropan-1-amine
CID 66403458
N-[(4-fluoro-2-methylphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64570448
N-[[2-(2,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 107447337
2-methyl-N-[[2-(6-methylpyrimidin-4-yl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 107447588
2-methyl-N-[[2-(3,4,5-trifluorophenyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 107447657
2-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-1-amine
CID 114349189

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine (CID 114349033) is N-[[2-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine is Cc1cc(F)ccc1Cn1ncnc1CNCC(C)C.
What is the InChIKey of N-[[2-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is GSNMFSLSOGAPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4/c1-11(2)7-17-8-15-18-10-19-20(15)9-13-4-5-14(16)6-12(13)3/h4-6,10-11,17H,7-9H2,1-3H3.
What are the key properties of N-[[2-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine?
N-[[2-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 276.36 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-fluoro-2-methylphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114349033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).