1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one

C13H12FN5O2S — CID 140740335

IUPAC1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one
SMILES[3H]c1ccc(OCc2c(F)nsc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C13H12FN5O2S/c1-8-5-3-4-6-10(8)21-7-9-11(14)15-22-12(9)19-13(20)18(2)16-17-19/h3-6H,7H2,1-2H3/i3T
InChIKeyCYVOCLVJCGRDQB-WJULDGBESA-N
MW323.35 g/mol
LogP1.45
Rot. Bonds4

About 1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one

1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one (PubChem CID 140740335) has the molecular formula C13H12FN5O2S and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one
PubChem CID140740335
Molecular FormulaC13H12FN5O2S
Molecular Weight323.35 g/mol
Exact Mass323.08
IUPAC Name1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one
SMILES[3H]c1ccc(OCc2c(F)nsc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C13H12FN5O2S/c1-8-5-3-4-6-10(8)21-7-9-11(14)15-22-12(9)19-13(20)18(2)16-17-19/h3-6H,7H2,1-2H3/i3T
InChIKeyCYVOCLVJCGRDQB-WJULDGBESA-N
XLogP1.45
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one with MolForge

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Related Compounds

1-[4-fluoro-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one
CID 140740780
1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one
CID 140740801
1-[4-ethyl-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one
CID 140740561
1-[4-fluoro-1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrrol-2-yl]-4-methyltetrazol-5-one
CID 140740119
1-[5-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-3-pyridinyl]-4-methyltetrazol-5-one
CID 140740116
1-[3-chloro-1-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-5-yl]-4-methyltetrazol-5-one
CID 140740172
1-[2-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one
CID 140740296
1-[5-ethenyl-2-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-3-yl]-4-methyltetrazol-5-one
CID 140740822
1-[2-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one
CID 140740131
1-[5-ethynyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyridazin-3-yl]-4-methyltetrazol-5-one
CID 140740837
1-[4-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one
CID 140740437
1-methyl-4-[1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]tetrazol-5-one
CID 140740632

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one (CID 140740335) is 1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one is [3H]c1ccc(OCc2c(F)nsc2-n2nnn(C)c2=O)c(C)c1.
What is the InChIKey of 1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one?
The InChIKey is CYVOCLVJCGRDQB-WJULDGBESA-N. The full InChI is InChI=1S/C13H12FN5O2S/c1-8-5-3-4-6-10(8)21-7-9-11(14)15-22-12(9)19-13(20)18(2)16-17-19/h3-6H,7H2,1-2H3/i3T.
What are the key properties of 1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one?
1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one has a molecular weight of 323.35 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140740335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).