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

C15H17FN4O2 — CID 121300463

IUPAC1-[5-tert-butyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cc(C(C)(C)C)c(F)cc2C#CCO)c1=O
InChIInChI=1S/C15H17FN4O2/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,7H2,1-4H3
InChIKeyGKSXMJQEHWVNQD-UHFFFAOYSA-N
MW304.33 g/mol
LogP0.75
Rot. Bonds1

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

1-[5-tert-butyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methyltetrazol-5-one (PubChem CID 121300463) has the molecular formula C15H17FN4O2 and a molecular weight of 304.33 g/mol. Its IUPAC name is 1-[5-tert-butyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[5-tert-butyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methyltetrazol-5-one
PubChem CID121300463
Molecular FormulaC15H17FN4O2
Molecular Weight304.33 g/mol
Exact Mass304.13
IUPAC Name1-[5-tert-butyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cc(C(C)(C)C)c(F)cc2C#CCO)c1=O
InChIInChI=1S/C15H17FN4O2/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,7H2,1-4H3
InChIKeyGKSXMJQEHWVNQD-UHFFFAOYSA-N
XLogP0.75
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[5-tert-butyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methyltetrazol-5-one (CID 121300463) is 1-[5-tert-butyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[5-tert-butyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[5-tert-butyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cc(C(C)(C)C)c(F)cc2C#CCO)c1=O.
What is the InChIKey of 1-[5-tert-butyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methyltetrazol-5-one?
The InChIKey is GKSXMJQEHWVNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O2/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,7H2,1-4H3.
What are the key properties of 1-[5-tert-butyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methyltetrazol-5-one?
1-[5-tert-butyl-4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-4-methyltetrazol-5-one has a molecular weight of 304.33 g/mol, XLogP of 0.75, 1 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-hydroxyprop-1-ynyl)phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 121300463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).