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

C7H14FN3 — CID 87804095

IUPAC5-(2,2-dimethylpropyl)-4-fluoro-1,5-dihydro-1,2,4-triazole
SMILESCC(C)(C)CC1NN=CN1F
InChIInChI=1S/C7H14FN3/c1-7(2,3)4-6-10-9-5-11(6)8/h5-6,10H,4H2,1-3H3
InChIKeyMGNAGOQQOVVNIG-UHFFFAOYSA-N
MW159.21 g/mol
LogP1.48
Rot. Bonds1

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

5-(2,2-dimethylpropyl)-4-fluoro-1,5-dihydro-1,2,4-triazole (PubChem CID 87804095) has the molecular formula C7H14FN3 and a molecular weight of 159.21 g/mol. Its IUPAC name is 5-(2,2-dimethylpropyl)-4-fluoro-1,5-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name5-(2,2-dimethylpropyl)-4-fluoro-1,5-dihydro-1,2,4-triazole
PubChem CID87804095
Molecular FormulaC7H14FN3
Molecular Weight159.21 g/mol
Exact Mass159.12
IUPAC Name5-(2,2-dimethylpropyl)-4-fluoro-1,5-dihydro-1,2,4-triazole
SMILESCC(C)(C)CC1NN=CN1F
InChIInChI=1S/C7H14FN3/c1-7(2,3)4-6-10-9-5-11(6)8/h5-6,10H,4H2,1-3H3
InChIKeyMGNAGOQQOVVNIG-UHFFFAOYSA-N
XLogP1.48
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropyl)-4-fluoro-1,5-dihydro-1,2,4-triazole?
The IUPAC name of 5-(2,2-dimethylpropyl)-4-fluoro-1,5-dihydro-1,2,4-triazole (CID 87804095) is 5-(2,2-dimethylpropyl)-4-fluoro-1,5-dihydro-1,2,4-triazole.
What is the SMILES notation for 5-(2,2-dimethylpropyl)-4-fluoro-1,5-dihydro-1,2,4-triazole?
The canonical SMILES for 5-(2,2-dimethylpropyl)-4-fluoro-1,5-dihydro-1,2,4-triazole is CC(C)(C)CC1NN=CN1F.
What is the InChIKey of 5-(2,2-dimethylpropyl)-4-fluoro-1,5-dihydro-1,2,4-triazole?
The InChIKey is MGNAGOQQOVVNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14FN3/c1-7(2,3)4-6-10-9-5-11(6)8/h5-6,10H,4H2,1-3H3.
What are the key properties of 5-(2,2-dimethylpropyl)-4-fluoro-1,5-dihydro-1,2,4-triazole?
5-(2,2-dimethylpropyl)-4-fluoro-1,5-dihydro-1,2,4-triazole has a molecular weight of 159.21 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropyl)-4-fluoro-1,5-dihydro-1,2,4-triazole is sourced from PubChem (CID 87804095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).