1-[5-tert-butyl-4-fluoro-2-(3-hydroxypropyl)phenyl]-4-methyltetrazol-5-one

C15H21FN4O2 — CID 121300464

IUPAC1-[5-tert-butyl-4-fluoro-2-(3-hydroxypropyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cc(C(C)(C)C)c(F)cc2CCCO)c1=O
InChIInChI=1S/C15H21FN4O2/c1-15(2,3)11-9-13(20-14(22)19(4)17-18-20)10(6-5-7-21)8-12(11)16/h8-9,21H,5-7H2,1-4H3
InChIKeyZQVNPIQZRAENIY-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.33
Rot. Bonds4

About 1-[5-tert-butyl-4-fluoro-2-(3-hydroxypropyl)phenyl]-4-methyltetrazol-5-one

1-[5-tert-butyl-4-fluoro-2-(3-hydroxypropyl)phenyl]-4-methyltetrazol-5-one (PubChem CID 121300464) has the molecular formula C15H21FN4O2 and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-[5-tert-butyl-4-fluoro-2-(3-hydroxypropyl)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[5-tert-butyl-4-fluoro-2-(3-hydroxypropyl)phenyl]-4-methyltetrazol-5-one
PubChem CID121300464
Molecular FormulaC15H21FN4O2
Molecular Weight308.36 g/mol
Exact Mass308.16
IUPAC Name1-[5-tert-butyl-4-fluoro-2-(3-hydroxypropyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cc(C(C)(C)C)c(F)cc2CCCO)c1=O
InChIInChI=1S/C15H21FN4O2/c1-15(2,3)11-9-13(20-14(22)19(4)17-18-20)10(6-5-7-21)8-12(11)16/h8-9,21H,5-7H2,1-4H3
InChIKeyZQVNPIQZRAENIY-UHFFFAOYSA-N
XLogP1.33
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.33
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-(2-Ethyl-4-fluoro-5-methylphenyl)-4-methyltetrazol-5-one
CID 89864005
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-4-fluorophenyl)-4-methyl-1,4-dihydrotetrazol-5-one
CID 89875945
1-(5-Tert-butyl-2-cyclopropyl-4-fluorophenyl)-4-methyltetrazol-5-one
CID 90209165
1-(5-Tert-butyl-2-ethenyl-4-fluorophenyl)-4-methyltetrazol-5-one
CID 121300459
1-[5-Tert-butyl-4-fluoro-2-(2-hydroxyethyl)phenyl]-4-methyltetrazol-5-one
CID 121300460
1-[5-Tert-butyl-4-fluoro-2-(1-hydroxyethyl)phenyl]-4-methyltetrazol-5-one
CID 121300461
1-(5-Tert-butyl-2-ethyl-4-fluorophenyl)-4-methyltetrazol-5-one
CID 121300462
1-[5-Tert-butyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methyltetrazol-5-one
CID 121300463
1-[4-Fluoro-2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methyltetrazol-5-one
CID 121300772

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-4-fluoro-2-(3-hydroxypropyl)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[5-tert-butyl-4-fluoro-2-(3-hydroxypropyl)phenyl]-4-methyltetrazol-5-one (CID 121300464) is 1-[5-tert-butyl-4-fluoro-2-(3-hydroxypropyl)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[5-tert-butyl-4-fluoro-2-(3-hydroxypropyl)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[5-tert-butyl-4-fluoro-2-(3-hydroxypropyl)phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cc(C(C)(C)C)c(F)cc2CCCO)c1=O.
What is the InChIKey of 1-[5-tert-butyl-4-fluoro-2-(3-hydroxypropyl)phenyl]-4-methyltetrazol-5-one?
The InChIKey is ZQVNPIQZRAENIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4O2/c1-15(2,3)11-9-13(20-14(22)19(4)17-18-20)10(6-5-7-21)8-12(11)16/h8-9,21H,5-7H2,1-4H3.
What are the key properties of 1-[5-tert-butyl-4-fluoro-2-(3-hydroxypropyl)phenyl]-4-methyltetrazol-5-one?
1-[5-tert-butyl-4-fluoro-2-(3-hydroxypropyl)phenyl]-4-methyltetrazol-5-one has a molecular weight of 308.36 g/mol, XLogP of 1.33, 4 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-(3-hydroxypropyl)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 121300464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).