1-[5-tert-butyl-4-fluoro-2-(1-hydroxyethyl)phenyl]-4-methyltetrazol-5-one

C14H19FN4O2 — CID 121300461

IUPAC1-[5-tert-butyl-4-fluoro-2-(1-hydroxyethyl)phenyl]-4-methyltetrazol-5-one
SMILESCC(O)c1cc(F)c(C(C)(C)C)cc1-n1nnn(C)c1=O
InChIInChI=1S/C14H19FN4O2/c1-8(20)9-6-11(15)10(14(2,3)4)7-12(9)19-13(21)18(5)16-17-19/h6-8,20H,1-5H3
InChIKeyQSMJJZJVBCDITD-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.46
Rot. Bonds2

About 1-[5-tert-butyl-4-fluoro-2-(1-hydroxyethyl)phenyl]-4-methyltetrazol-5-one

1-[5-tert-butyl-4-fluoro-2-(1-hydroxyethyl)phenyl]-4-methyltetrazol-5-one (PubChem CID 121300461) has the molecular formula C14H19FN4O2 and a molecular weight of 294.33 g/mol. Its IUPAC name is 1-[5-tert-butyl-4-fluoro-2-(1-hydroxyethyl)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[5-tert-butyl-4-fluoro-2-(1-hydroxyethyl)phenyl]-4-methyltetrazol-5-one
PubChem CID121300461
Molecular FormulaC14H19FN4O2
Molecular Weight294.33 g/mol
Exact Mass294.15
IUPAC Name1-[5-tert-butyl-4-fluoro-2-(1-hydroxyethyl)phenyl]-4-methyltetrazol-5-one
SMILESCC(O)c1cc(F)c(C(C)(C)C)cc1-n1nnn(C)c1=O
InChIInChI=1S/C14H19FN4O2/c1-8(20)9-6-11(15)10(14(2,3)4)7-12(9)19-13(21)18(5)16-17-19/h6-8,20H,1-5H3
InChIKeyQSMJJZJVBCDITD-UHFFFAOYSA-N
XLogP1.46
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-Fluoro-2-(2-hydroxyethyl)-5-methylphenyl]-4-methyltetrazol-5-one
CID 89864004
1-[4-Fluoro-2-(3-hydroxypropyl)-5-methylphenyl]-4-methyltetrazol-5-one
CID 89864006
1-[4-Fluoro-2-(1-hydroxyethyl)-5-methylphenyl]-4-methyltetrazol-5-one
CID 89864007
1-(2-Hydroxymethyl-3-methyl-6-fluorophenyl)-4-methyl-1,4-dihydrotetrazole-5-one
CID 89875891
1-(2-Hydroxymethyl-3-methyl-4-fluorophenyl)-4-methyl-1,4-dihydrotetrazol-5-one
CID 89875945
1-[3-(Difluoromethyl)-2-(hydroperoxymethyl)phenyl]-4-methyltetrazol-5-one
CID 117986687
1-[3-Fluoro-2-(hydroperoxymethyl)phenyl]-4-methyltetrazol-5-one
CID 117986688
1-[4-Fluoro-2-(hydroxymethyl)-3-methylphenyl]-4-methyltetrazolidin-5-one
CID 118422319
1-[5-Tert-butyl-4-fluoro-2-(2-hydroxyethyl)phenyl]-4-methyltetrazol-5-one
CID 121300460
1-[5-Tert-butyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methyltetrazol-5-one
CID 121300463
1-[5-Tert-butyl-4-fluoro-2-(3-hydroxypropyl)phenyl]-4-methyltetrazol-5-one
CID 121300464
1-[6-Fluoro-2-(hydroxymethyl)-3-methylphenyl]-4-methyltetrazolidin-5-one
CID 129110142

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-4-fluoro-2-(1-hydroxyethyl)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[5-tert-butyl-4-fluoro-2-(1-hydroxyethyl)phenyl]-4-methyltetrazol-5-one (CID 121300461) is 1-[5-tert-butyl-4-fluoro-2-(1-hydroxyethyl)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[5-tert-butyl-4-fluoro-2-(1-hydroxyethyl)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[5-tert-butyl-4-fluoro-2-(1-hydroxyethyl)phenyl]-4-methyltetrazol-5-one is CC(O)c1cc(F)c(C(C)(C)C)cc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[5-tert-butyl-4-fluoro-2-(1-hydroxyethyl)phenyl]-4-methyltetrazol-5-one?
The InChIKey is QSMJJZJVBCDITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4O2/c1-8(20)9-6-11(15)10(14(2,3)4)7-12(9)19-13(21)18(5)16-17-19/h6-8,20H,1-5H3.
What are the key properties of 1-[5-tert-butyl-4-fluoro-2-(1-hydroxyethyl)phenyl]-4-methyltetrazol-5-one?
1-[5-tert-butyl-4-fluoro-2-(1-hydroxyethyl)phenyl]-4-methyltetrazol-5-one has a molecular weight of 294.33 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-4-fluoro-2-(1-hydroxyethyl)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 121300461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).