4-tert-butyl-3-fluoro-5-methyl-1,2,4-triazole

C7H12FN3 — CID 146378679

IUPAC4-tert-butyl-3-fluoro-5-methyl-1,2,4-triazole
SMILESCc1nnc(F)n1C(C)(C)C
InChIInChI=1S/C7H12FN3/c1-5-9-10-6(8)11(5)7(2,3)4/h1-4H3
InChIKeyQPQKWJWANAOHSL-UHFFFAOYSA-N
MW157.19 g/mol
LogP1.48
Rot. Bonds

About 4-tert-butyl-3-fluoro-5-methyl-1,2,4-triazole

4-tert-butyl-3-fluoro-5-methyl-1,2,4-triazole (PubChem CID 146378679) has the molecular formula C7H12FN3 and a molecular weight of 157.19 g/mol. Its IUPAC name is 4-tert-butyl-3-fluoro-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name4-tert-butyl-3-fluoro-5-methyl-1,2,4-triazole
PubChem CID146378679
Molecular FormulaC7H12FN3
Molecular Weight157.19 g/mol
Exact Mass157.10
IUPAC Name4-tert-butyl-3-fluoro-5-methyl-1,2,4-triazole
SMILESCc1nnc(F)n1C(C)(C)C
InChIInChI=1S/C7H12FN3/c1-5-9-10-6(8)11(5)7(2,3)4/h1-4H3
InChIKeyQPQKWJWANAOHSL-UHFFFAOYSA-N
XLogP1.48
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-fluoro-5-methyl-1,2,4-triazole?
The IUPAC name of 4-tert-butyl-3-fluoro-5-methyl-1,2,4-triazole (CID 146378679) is 4-tert-butyl-3-fluoro-5-methyl-1,2,4-triazole.
What is the SMILES notation for 4-tert-butyl-3-fluoro-5-methyl-1,2,4-triazole?
The canonical SMILES for 4-tert-butyl-3-fluoro-5-methyl-1,2,4-triazole is Cc1nnc(F)n1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-fluoro-5-methyl-1,2,4-triazole?
The InChIKey is QPQKWJWANAOHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FN3/c1-5-9-10-6(8)11(5)7(2,3)4/h1-4H3.
What are the key properties of 4-tert-butyl-3-fluoro-5-methyl-1,2,4-triazole?
4-tert-butyl-3-fluoro-5-methyl-1,2,4-triazole has a molecular weight of 157.19 g/mol, XLogP of 1.48, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-fluoro-5-methyl-1,2,4-triazole is sourced from PubChem (CID 146378679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).