1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methyltetrazol-5-one

C12H11FN4O2 — CID 121300772

IUPAC1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-n2nnn(C)c2=O)c(C#CCO)cc1F
InChIInChI=1S/C12H11FN4O2/c1-8-6-11(17-12(19)16(2)14-15-17)9(4-3-5-18)7-10(8)13/h6-7,18H,5H2,1-2H3
InChIKeyIIEFFHIVFFONOB-UHFFFAOYSA-N
MW262.24 g/mol
LogP-0.24
Rot. Bonds1

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

1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 121300772) has the molecular formula C12H11FN4O2 and a molecular weight of 262.24 g/mol. Its IUPAC name is 1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methyltetrazol-5-one
PubChem CID121300772
Molecular FormulaC12H11FN4O2
Molecular Weight262.24 g/mol
Exact Mass262.09
IUPAC Name1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methyltetrazol-5-one
SMILESCc1cc(-n2nnn(C)c2=O)c(C#CCO)cc1F
InChIInChI=1S/C12H11FN4O2/c1-8-6-11(17-12(19)16(2)14-15-17)9(4-3-5-18)7-10(8)13/h6-7,18H,5H2,1-2H3
InChIKeyIIEFFHIVFFONOB-UHFFFAOYSA-N
XLogP-0.24
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 5-0.24
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-[4-fluoro-2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methyltetrazol-5-one (CID 121300772) is 1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methyltetrazol-5-one is Cc1cc(-n2nnn(C)c2=O)c(C#CCO)cc1F.
What is the InChIKey of 1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is IIEFFHIVFFONOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O2/c1-8-6-11(17-12(19)16(2)14-15-17)9(4-3-5-18)7-10(8)13/h6-7,18H,5H2,1-2H3.
What are the key properties of 1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methyltetrazol-5-one?
1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 262.24 g/mol, XLogP of -0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 121300772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).