1-(4-fluoro-2-propan-2-yloxyphenyl)-4-methyltetrazol-5-one

C11H13FN4O2 — CID 86704475

IUPAC1-(4-fluoro-2-propan-2-yloxyphenyl)-4-methyltetrazol-5-one
SMILESCC(C)Oc1cc(F)ccc1-n1nnn(C)c1=O
InChIInChI=1S/C11H13FN4O2/c1-7(2)18-10-6-8(12)4-5-9(10)16-11(17)15(3)13-14-16/h4-7H,1-3H3
InChIKeyYUFJZUDMCQBLAF-UHFFFAOYSA-N
MW252.25 g/mol
LogP0.89
Rot. Bonds3

About 1-(4-fluoro-2-propan-2-yloxyphenyl)-4-methyltetrazol-5-one

1-(4-fluoro-2-propan-2-yloxyphenyl)-4-methyltetrazol-5-one (PubChem CID 86704475) has the molecular formula C11H13FN4O2 and a molecular weight of 252.25 g/mol. Its IUPAC name is 1-(4-fluoro-2-propan-2-yloxyphenyl)-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-(4-fluoro-2-propan-2-yloxyphenyl)-4-methyltetrazol-5-one
PubChem CID86704475
Molecular FormulaC11H13FN4O2
Molecular Weight252.25 g/mol
Exact Mass252.10
IUPAC Name1-(4-fluoro-2-propan-2-yloxyphenyl)-4-methyltetrazol-5-one
SMILESCC(C)Oc1cc(F)ccc1-n1nnn(C)c1=O
InChIInChI=1S/C11H13FN4O2/c1-7(2)18-10-6-8(12)4-5-9(10)16-11(17)15(3)13-14-16/h4-7H,1-3H3
InChIKeyYUFJZUDMCQBLAF-UHFFFAOYSA-N
XLogP0.89
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-propan-2-yloxyphenyl)-4-methyltetrazol-5-one?
The IUPAC name of 1-(4-fluoro-2-propan-2-yloxyphenyl)-4-methyltetrazol-5-one (CID 86704475) is 1-(4-fluoro-2-propan-2-yloxyphenyl)-4-methyltetrazol-5-one.
What is the SMILES notation for 1-(4-fluoro-2-propan-2-yloxyphenyl)-4-methyltetrazol-5-one?
The canonical SMILES for 1-(4-fluoro-2-propan-2-yloxyphenyl)-4-methyltetrazol-5-one is CC(C)Oc1cc(F)ccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-(4-fluoro-2-propan-2-yloxyphenyl)-4-methyltetrazol-5-one?
The InChIKey is YUFJZUDMCQBLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4O2/c1-7(2)18-10-6-8(12)4-5-9(10)16-11(17)15(3)13-14-16/h4-7H,1-3H3.
What are the key properties of 1-(4-fluoro-2-propan-2-yloxyphenyl)-4-methyltetrazol-5-one?
1-(4-fluoro-2-propan-2-yloxyphenyl)-4-methyltetrazol-5-one has a molecular weight of 252.25 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-propan-2-yloxyphenyl)-4-methyltetrazol-5-one is sourced from PubChem (CID 86704475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).