2-[2-(2-fluoro-2-methylpropyl)-5-methyl-1,2,4-triazol-3-yl]propan-1-imine

C10H17FN4 — CID 123422151

IUPAC2-[2-(2-fluoro-2-methylpropyl)-5-methyl-1,2,4-triazol-3-yl]propan-1-imine
SMILES[H]/N=C/C(C)c1nc(C)nn1CC(C)(C)F
InChIInChI=1S/C10H17FN4/c1-7(5-12)9-13-8(2)14-15(9)6-10(3,4)11/h5,7,12H,6H2,1-4H3/b12-5+
InChIKeyQRLGFTYLTKQSQQ-LFYBBSHMSA-N
MW212.27 g/mol
LogP2.09
Rot. Bonds4

About 2-[2-(2-fluoro-2-methylpropyl)-5-methyl-1,2,4-triazol-3-yl]propan-1-imine

2-[2-(2-fluoro-2-methylpropyl)-5-methyl-1,2,4-triazol-3-yl]propan-1-imine (PubChem CID 123422151) has the molecular formula C10H17FN4 and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-[2-(2-fluoro-2-methylpropyl)-5-methyl-1,2,4-triazol-3-yl]propan-1-imine.

Molecular Properties

Compound Name2-[2-(2-fluoro-2-methylpropyl)-5-methyl-1,2,4-triazol-3-yl]propan-1-imine
PubChem CID123422151
Molecular FormulaC10H17FN4
Molecular Weight212.27 g/mol
Exact Mass212.14
IUPAC Name2-[2-(2-fluoro-2-methylpropyl)-5-methyl-1,2,4-triazol-3-yl]propan-1-imine
SMILES[H]/N=C/C(C)c1nc(C)nn1CC(C)(C)F
InChIInChI=1S/C10H17FN4/c1-7(5-12)9-13-8(2)14-15(9)6-10(3,4)11/h5,7,12H,6H2,1-4H3/b12-5+
InChIKeyQRLGFTYLTKQSQQ-LFYBBSHMSA-N
XLogP2.09
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-fluoro-2-methylpropyl)-5-methyl-1,2,4-triazol-3-yl]propan-1-imine?
The IUPAC name of 2-[2-(2-fluoro-2-methylpropyl)-5-methyl-1,2,4-triazol-3-yl]propan-1-imine (CID 123422151) is 2-[2-(2-fluoro-2-methylpropyl)-5-methyl-1,2,4-triazol-3-yl]propan-1-imine.
What is the SMILES notation for 2-[2-(2-fluoro-2-methylpropyl)-5-methyl-1,2,4-triazol-3-yl]propan-1-imine?
The canonical SMILES for 2-[2-(2-fluoro-2-methylpropyl)-5-methyl-1,2,4-triazol-3-yl]propan-1-imine is [H]/N=C/C(C)c1nc(C)nn1CC(C)(C)F.
What is the InChIKey of 2-[2-(2-fluoro-2-methylpropyl)-5-methyl-1,2,4-triazol-3-yl]propan-1-imine?
The InChIKey is QRLGFTYLTKQSQQ-LFYBBSHMSA-N. The full InChI is InChI=1S/C10H17FN4/c1-7(5-12)9-13-8(2)14-15(9)6-10(3,4)11/h5,7,12H,6H2,1-4H3/b12-5+.
What are the key properties of 2-[2-(2-fluoro-2-methylpropyl)-5-methyl-1,2,4-triazol-3-yl]propan-1-imine?
2-[2-(2-fluoro-2-methylpropyl)-5-methyl-1,2,4-triazol-3-yl]propan-1-imine has a molecular weight of 212.27 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-fluoro-2-methylpropyl)-5-methyl-1,2,4-triazol-3-yl]propan-1-imine is sourced from PubChem (CID 123422151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).