1-(5-tert-butyl-4-fluoro-2-methoxyphenyl)-4-methyltetrazol-5-one

C13H17FN4O2 — CID 90437653

IUPAC1-(5-tert-butyl-4-fluoro-2-methoxyphenyl)-4-methyltetrazol-5-one
SMILESCOc1cc(F)c(C(C)(C)C)cc1-n1nnn(C)c1=O
InChIInChI=1S/C13H17FN4O2/c1-13(2,3)8-6-10(11(20-5)7-9(8)14)18-12(19)17(4)15-16-18/h6-7H,1-5H3
InChIKeyCULFNFPBQCBCEL-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.41
Rot. Bonds2

About 1-(5-tert-butyl-4-fluoro-2-methoxyphenyl)-4-methyltetrazol-5-one

1-(5-tert-butyl-4-fluoro-2-methoxyphenyl)-4-methyltetrazol-5-one (PubChem CID 90437653) has the molecular formula C13H17FN4O2 and a molecular weight of 280.30 g/mol. Its IUPAC name is 1-(5-tert-butyl-4-fluoro-2-methoxyphenyl)-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-(5-tert-butyl-4-fluoro-2-methoxyphenyl)-4-methyltetrazol-5-one
PubChem CID90437653
Molecular FormulaC13H17FN4O2
Molecular Weight280.30 g/mol
Exact Mass280.13
IUPAC Name1-(5-tert-butyl-4-fluoro-2-methoxyphenyl)-4-methyltetrazol-5-one
SMILESCOc1cc(F)c(C(C)(C)C)cc1-n1nnn(C)c1=O
InChIInChI=1S/C13H17FN4O2/c1-13(2,3)8-6-10(11(20-5)7-9(8)14)18-12(19)17(4)15-16-18/h6-7H,1-5H3
InChIKeyCULFNFPBQCBCEL-UHFFFAOYSA-N
XLogP1.41
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-4-fluoro-2-methoxyphenyl)-4-methyltetrazol-5-one?
The IUPAC name of 1-(5-tert-butyl-4-fluoro-2-methoxyphenyl)-4-methyltetrazol-5-one (CID 90437653) is 1-(5-tert-butyl-4-fluoro-2-methoxyphenyl)-4-methyltetrazol-5-one.
What is the SMILES notation for 1-(5-tert-butyl-4-fluoro-2-methoxyphenyl)-4-methyltetrazol-5-one?
The canonical SMILES for 1-(5-tert-butyl-4-fluoro-2-methoxyphenyl)-4-methyltetrazol-5-one is COc1cc(F)c(C(C)(C)C)cc1-n1nnn(C)c1=O.
What is the InChIKey of 1-(5-tert-butyl-4-fluoro-2-methoxyphenyl)-4-methyltetrazol-5-one?
The InChIKey is CULFNFPBQCBCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O2/c1-13(2,3)8-6-10(11(20-5)7-9(8)14)18-12(19)17(4)15-16-18/h6-7H,1-5H3.
What are the key properties of 1-(5-tert-butyl-4-fluoro-2-methoxyphenyl)-4-methyltetrazol-5-one?
1-(5-tert-butyl-4-fluoro-2-methoxyphenyl)-4-methyltetrazol-5-one has a molecular weight of 280.30 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-4-fluoro-2-methoxyphenyl)-4-methyltetrazol-5-one is sourced from PubChem (CID 90437653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).