4-fluoro-5-(2-methylpropyl)-1,5-dihydro-1,2,4-triazole

C6H12FN3 — CID 87803418

IUPAC4-fluoro-5-(2-methylpropyl)-1,5-dihydro-1,2,4-triazole
SMILESCC(C)CC1NN=CN1F
InChIInChI=1S/C6H12FN3/c1-5(2)3-6-9-8-4-10(6)7/h4-6,9H,3H2,1-2H3
InChIKeyHWMOOJQRTHLBBN-UHFFFAOYSA-N
MW145.18 g/mol
LogP1.09
Rot. Bonds2

About 4-fluoro-5-(2-methylpropyl)-1,5-dihydro-1,2,4-triazole

4-fluoro-5-(2-methylpropyl)-1,5-dihydro-1,2,4-triazole (PubChem CID 87803418) has the molecular formula C6H12FN3 and a molecular weight of 145.18 g/mol. Its IUPAC name is 4-fluoro-5-(2-methylpropyl)-1,5-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name4-fluoro-5-(2-methylpropyl)-1,5-dihydro-1,2,4-triazole
PubChem CID87803418
Molecular FormulaC6H12FN3
Molecular Weight145.18 g/mol
Exact Mass145.10
IUPAC Name4-fluoro-5-(2-methylpropyl)-1,5-dihydro-1,2,4-triazole
SMILESCC(C)CC1NN=CN1F
InChIInChI=1S/C6H12FN3/c1-5(2)3-6-9-8-4-10(6)7/h4-6,9H,3H2,1-2H3
InChIKeyHWMOOJQRTHLBBN-UHFFFAOYSA-N
XLogP1.09
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-fluoro-5-(2-methylpropyl)-1,5-dihydro-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-(2-methylpropyl)-1,5-dihydro-1,2,4-triazole?
The IUPAC name of 4-fluoro-5-(2-methylpropyl)-1,5-dihydro-1,2,4-triazole (CID 87803418) is 4-fluoro-5-(2-methylpropyl)-1,5-dihydro-1,2,4-triazole.
What is the SMILES notation for 4-fluoro-5-(2-methylpropyl)-1,5-dihydro-1,2,4-triazole?
The canonical SMILES for 4-fluoro-5-(2-methylpropyl)-1,5-dihydro-1,2,4-triazole is CC(C)CC1NN=CN1F.
What is the InChIKey of 4-fluoro-5-(2-methylpropyl)-1,5-dihydro-1,2,4-triazole?
The InChIKey is HWMOOJQRTHLBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12FN3/c1-5(2)3-6-9-8-4-10(6)7/h4-6,9H,3H2,1-2H3.
What are the key properties of 4-fluoro-5-(2-methylpropyl)-1,5-dihydro-1,2,4-triazole?
4-fluoro-5-(2-methylpropyl)-1,5-dihydro-1,2,4-triazole has a molecular weight of 145.18 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-(2-methylpropyl)-1,5-dihydro-1,2,4-triazole is sourced from PubChem (CID 87803418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).