5-methyl-1-(2,2,2-trifluoroethyl)tetrazole

C4H5F3N4 — CID 18726762

IUPAC5-methyl-1-(2,2,2-trifluoroethyl)tetrazole
SMILESCc1nnnn1CC(F)(F)F
InChIInChI=1S/C4H5F3N4/c1-3-8-9-10-11(3)2-4(5,6)7/h2H2,1H3
InChIKeyBEIDDWRXBNREJY-UHFFFAOYSA-N
MW166.11 g/mol
LogP0.54
Rot. Bonds1

About 5-methyl-1-(2,2,2-trifluoroethyl)tetrazole

5-methyl-1-(2,2,2-trifluoroethyl)tetrazole (PubChem CID 18726762) has the molecular formula C4H5F3N4 and a molecular weight of 166.11 g/mol. Its IUPAC name is 5-methyl-1-(2,2,2-trifluoroethyl)tetrazole.

Molecular Properties

Compound Name5-methyl-1-(2,2,2-trifluoroethyl)tetrazole
PubChem CID18726762
Molecular FormulaC4H5F3N4
Molecular Weight166.11 g/mol
Exact Mass166.05
IUPAC Name5-methyl-1-(2,2,2-trifluoroethyl)tetrazole
SMILESCc1nnnn1CC(F)(F)F
InChIInChI=1S/C4H5F3N4/c1-3-8-9-10-11(3)2-4(5,6)7/h2H2,1H3
InChIKeyBEIDDWRXBNREJY-UHFFFAOYSA-N
XLogP0.54
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.11
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2,2,2-trifluoroethyl)tetrazole?
The IUPAC name of 5-methyl-1-(2,2,2-trifluoroethyl)tetrazole (CID 18726762) is 5-methyl-1-(2,2,2-trifluoroethyl)tetrazole.
What is the SMILES notation for 5-methyl-1-(2,2,2-trifluoroethyl)tetrazole?
The canonical SMILES for 5-methyl-1-(2,2,2-trifluoroethyl)tetrazole is Cc1nnnn1CC(F)(F)F.
What is the InChIKey of 5-methyl-1-(2,2,2-trifluoroethyl)tetrazole?
The InChIKey is BEIDDWRXBNREJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3N4/c1-3-8-9-10-11(3)2-4(5,6)7/h2H2,1H3.
What are the key properties of 5-methyl-1-(2,2,2-trifluoroethyl)tetrazole?
5-methyl-1-(2,2,2-trifluoroethyl)tetrazole has a molecular weight of 166.11 g/mol, XLogP of 0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2,2,2-trifluoroethyl)tetrazole is sourced from PubChem (CID 18726762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).