3-(fluoromethyl)-5-methyl-1H-1,2,4-triazole

C4H6FN3 — CID 88989737

IUPAC3-(fluoromethyl)-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(CF)n[nH]1
InChIInChI=1S/C4H6FN3/c1-3-6-4(2-5)8-7-3/h2H2,1H3,(H,6,7,8)
InChIKeyBKDYTOMNWLLBIC-UHFFFAOYSA-N
MW115.11 g/mol
LogP0.58
Rot. Bonds1

About 3-(fluoromethyl)-5-methyl-1H-1,2,4-triazole

3-(fluoromethyl)-5-methyl-1H-1,2,4-triazole (PubChem CID 88989737) has the molecular formula C4H6FN3 and a molecular weight of 115.11 g/mol. Its IUPAC name is 3-(fluoromethyl)-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(fluoromethyl)-5-methyl-1H-1,2,4-triazole
PubChem CID88989737
Molecular FormulaC4H6FN3
Molecular Weight115.11 g/mol
Exact Mass115.05
IUPAC Name3-(fluoromethyl)-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(CF)n[nH]1
InChIInChI=1S/C4H6FN3/c1-3-6-4(2-5)8-7-3/h2H2,1H3,(H,6,7,8)
InChIKeyBKDYTOMNWLLBIC-UHFFFAOYSA-N
XLogP0.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.11
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-(fluoromethyl)-5-methyl-1H-1,2,4-triazole (CID 88989737) is 3-(fluoromethyl)-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-(fluoromethyl)-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-(fluoromethyl)-5-methyl-1H-1,2,4-triazole is Cc1nc(CF)n[nH]1.
What is the InChIKey of 3-(fluoromethyl)-5-methyl-1H-1,2,4-triazole?
The InChIKey is BKDYTOMNWLLBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6FN3/c1-3-6-4(2-5)8-7-3/h2H2,1H3,(H,6,7,8).
What are the key properties of 3-(fluoromethyl)-5-methyl-1H-1,2,4-triazole?
3-(fluoromethyl)-5-methyl-1H-1,2,4-triazole has a molecular weight of 115.11 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 88989737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).