1-(5-tert-butyl-2-ethenyl-4-fluorophenyl)-4-methyltetrazol-5-one

C14H17FN4O — CID 121300459

IUPAC1-(5-tert-butyl-2-ethenyl-4-fluorophenyl)-4-methyltetrazol-5-one
SMILESC=Cc1cc(F)c(C(C)(C)C)cc1-n1nnn(C)c1=O
InChIInChI=1S/C14H17FN4O/c1-6-9-7-11(15)10(14(2,3)4)8-12(9)19-13(20)18(5)16-17-19/h6-8H,1H2,2-5H3
InChIKeyHXLAONCWWOALBY-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.05
Rot. Bonds2

About 1-(5-tert-butyl-2-ethenyl-4-fluorophenyl)-4-methyltetrazol-5-one

1-(5-tert-butyl-2-ethenyl-4-fluorophenyl)-4-methyltetrazol-5-one (PubChem CID 121300459) has the molecular formula C14H17FN4O and a molecular weight of 276.32 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-ethenyl-4-fluorophenyl)-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-(5-tert-butyl-2-ethenyl-4-fluorophenyl)-4-methyltetrazol-5-one
PubChem CID121300459
Molecular FormulaC14H17FN4O
Molecular Weight276.32 g/mol
Exact Mass276.14
IUPAC Name1-(5-tert-butyl-2-ethenyl-4-fluorophenyl)-4-methyltetrazol-5-one
SMILESC=Cc1cc(F)c(C(C)(C)C)cc1-n1nnn(C)c1=O
InChIInChI=1S/C14H17FN4O/c1-6-9-7-11(15)10(14(2,3)4)8-12(9)19-13(20)18(5)16-17-19/h6-8H,1H2,2-5H3
InChIKeyHXLAONCWWOALBY-UHFFFAOYSA-N
XLogP2.05
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-ethenyl-4-fluorophenyl)-4-methyltetrazol-5-one?
The IUPAC name of 1-(5-tert-butyl-2-ethenyl-4-fluorophenyl)-4-methyltetrazol-5-one (CID 121300459) is 1-(5-tert-butyl-2-ethenyl-4-fluorophenyl)-4-methyltetrazol-5-one.
What is the SMILES notation for 1-(5-tert-butyl-2-ethenyl-4-fluorophenyl)-4-methyltetrazol-5-one?
The canonical SMILES for 1-(5-tert-butyl-2-ethenyl-4-fluorophenyl)-4-methyltetrazol-5-one is C=Cc1cc(F)c(C(C)(C)C)cc1-n1nnn(C)c1=O.
What is the InChIKey of 1-(5-tert-butyl-2-ethenyl-4-fluorophenyl)-4-methyltetrazol-5-one?
The InChIKey is HXLAONCWWOALBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O/c1-6-9-7-11(15)10(14(2,3)4)8-12(9)19-13(20)18(5)16-17-19/h6-8H,1H2,2-5H3.
What are the key properties of 1-(5-tert-butyl-2-ethenyl-4-fluorophenyl)-4-methyltetrazol-5-one?
1-(5-tert-butyl-2-ethenyl-4-fluorophenyl)-4-methyltetrazol-5-one has a molecular weight of 276.32 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-ethenyl-4-fluorophenyl)-4-methyltetrazol-5-one is sourced from PubChem (CID 121300459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).