1-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-(3-fluoropropyl)tetrazol-5-one

C16H20F2N4O2Si — CID 21265525

IUPAC1-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-(3-fluoropropyl)tetrazol-5-one
SMILESCOc1cc(-n2nnn(CCCF)c2=O)c(F)cc1C#C[Si](C)(C)C
InChIInChI=1S/C16H20F2N4O2Si/c1-24-15-11-14(13(18)10-12(15)6-9-25(2,3)4)22-16(23)21(19-20-22)8-5-7-17/h10-11H,5,7-8H2,1-4H3
InChIKeyQCSDBQRYXUCYOW-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.17
Rot. Bonds5

About 1-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-(3-fluoropropyl)tetrazol-5-one

1-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-(3-fluoropropyl)tetrazol-5-one (PubChem CID 21265525) has the molecular formula C16H20F2N4O2Si and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-(3-fluoropropyl)tetrazol-5-one.

Molecular Properties

Compound Name1-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-(3-fluoropropyl)tetrazol-5-one
PubChem CID21265525
Molecular FormulaC16H20F2N4O2Si
Molecular Weight366.44 g/mol
Exact Mass366.13
IUPAC Name1-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-(3-fluoropropyl)tetrazol-5-one
SMILESCOc1cc(-n2nnn(CCCF)c2=O)c(F)cc1C#C[Si](C)(C)C
InChIInChI=1S/C16H20F2N4O2Si/c1-24-15-11-14(13(18)10-12(15)6-9-25(2,3)4)22-16(23)21(19-20-22)8-5-7-17/h10-11H,5,7-8H2,1-4H3
InChIKeyQCSDBQRYXUCYOW-UHFFFAOYSA-N
XLogP2.17
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-{5-Ethoxy-2-fluoro-4-[2-(trimethylsilyl)-1-ethynyl]phenyl}-1-methyl-6-trifluoromethyl-2,4(1H,3H)-pyrimidinedione
CID 11102020
1-(2,4-difluoro-5-methoxyphenyl)-1,4-dihydro-4-propyl-5H-tetrazol-5-one
CID 19882797
1-(2,4-Difluoro-5-methoxyphenyl)-4-ethyltetrazol-5-one
CID 19882829
5-Fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzenecarbothioamide
CID 20713553
5-Fluoro-4-(3-fluoro-4-methyl-5-oxo-1,2,4-triazol-1-yl)-2-methoxybenzonitrile
CID 20713554
2-[2-Fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methyl-1,2,4-triazine-3,5-dione
CID 21265530
4-(Difluoromethyl)-2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-5-methyl-1,2,4-triazol-3-one
CID 21265581
3-[2-Fluoro-5-propoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265632
1-(Difluoromethyl)-4-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]tetrazol-5-one
CID 21265635
3-[2-Fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265638
N-ethyl-4-(2-fluoro-6-methoxyphenyl)-N-(3-methoxy-4-methylphenyl)-5-oxotetrazole-1-carboxamide
CID 58501979
4-(2,6-difluorophenyl)-N-ethyl-N-(3-methoxy-4-methylphenyl)-5-oxotetrazole-1-carboxamide
CID 58502026

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-(3-fluoropropyl)tetrazol-5-one?
The IUPAC name of 1-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-(3-fluoropropyl)tetrazol-5-one (CID 21265525) is 1-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-(3-fluoropropyl)tetrazol-5-one.
What is the SMILES notation for 1-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-(3-fluoropropyl)tetrazol-5-one?
The canonical SMILES for 1-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-(3-fluoropropyl)tetrazol-5-one is COc1cc(-n2nnn(CCCF)c2=O)c(F)cc1C#C[Si](C)(C)C.
What is the InChIKey of 1-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-(3-fluoropropyl)tetrazol-5-one?
The InChIKey is QCSDBQRYXUCYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4O2Si/c1-24-15-11-14(13(18)10-12(15)6-9-25(2,3)4)22-16(23)21(19-20-22)8-5-7-17/h10-11H,5,7-8H2,1-4H3.
What are the key properties of 1-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-(3-fluoropropyl)tetrazol-5-one?
1-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-(3-fluoropropyl)tetrazol-5-one has a molecular weight of 366.44 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-(3-fluoropropyl)tetrazol-5-one is sourced from PubChem (CID 21265525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).