3-fluoro-2-methyl-4-propan-2-yl-3H-1,2,4-triazole

C6H12FN3 — CID 69384330

IUPAC3-fluoro-2-methyl-4-propan-2-yl-3H-1,2,4-triazole
SMILESCC(C)N1C=NN(C)C1F
InChIInChI=1S/C6H12FN3/c1-5(2)10-4-8-9(3)6(10)7/h4-6H,1-3H3
InChIKeyYLFKPRLJLPDZAZ-UHFFFAOYSA-N
MW145.18 g/mol
LogP0.84
Rot. Bonds1

About 3-fluoro-2-methyl-4-propan-2-yl-3H-1,2,4-triazole

3-fluoro-2-methyl-4-propan-2-yl-3H-1,2,4-triazole (PubChem CID 69384330) has the molecular formula C6H12FN3 and a molecular weight of 145.18 g/mol. Its IUPAC name is 3-fluoro-2-methyl-4-propan-2-yl-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-fluoro-2-methyl-4-propan-2-yl-3H-1,2,4-triazole
PubChem CID69384330
Molecular FormulaC6H12FN3
Molecular Weight145.18 g/mol
Exact Mass145.10
IUPAC Name3-fluoro-2-methyl-4-propan-2-yl-3H-1,2,4-triazole
SMILESCC(C)N1C=NN(C)C1F
InChIInChI=1S/C6H12FN3/c1-5(2)10-4-8-9(3)6(10)7/h4-6H,1-3H3
InChIKeyYLFKPRLJLPDZAZ-UHFFFAOYSA-N
XLogP0.84
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methyl-4-propan-2-yl-3H-1,2,4-triazole?
The IUPAC name of 3-fluoro-2-methyl-4-propan-2-yl-3H-1,2,4-triazole (CID 69384330) is 3-fluoro-2-methyl-4-propan-2-yl-3H-1,2,4-triazole.
What is the SMILES notation for 3-fluoro-2-methyl-4-propan-2-yl-3H-1,2,4-triazole?
The canonical SMILES for 3-fluoro-2-methyl-4-propan-2-yl-3H-1,2,4-triazole is CC(C)N1C=NN(C)C1F.
What is the InChIKey of 3-fluoro-2-methyl-4-propan-2-yl-3H-1,2,4-triazole?
The InChIKey is YLFKPRLJLPDZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12FN3/c1-5(2)10-4-8-9(3)6(10)7/h4-6H,1-3H3.
What are the key properties of 3-fluoro-2-methyl-4-propan-2-yl-3H-1,2,4-triazole?
3-fluoro-2-methyl-4-propan-2-yl-3H-1,2,4-triazole has a molecular weight of 145.18 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-4-propan-2-yl-3H-1,2,4-triazole is sourced from PubChem (CID 69384330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).