1-[3-ethyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one

C11H12N6O3S — CID 140740717

IUPAC1-[3-ethyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one
SMILES[3H]c1csc(OCc2c(CC)noc2-n2nnn(C)c2=O)n1
InChIInChI=1S/C11H12N6O3S/c1-3-8-7(6-19-10-12-4-5-21-10)9(20-13-8)17-11(18)16(2)14-15-17/h4-5H,3,6H2,1-2H3/i4T
InChIKeyFLFIAXIGFIDDOJ-IBTRZKOZSA-N
MW310.33 g/mol
LogP0.55
Rot. Bonds5

About 1-[3-ethyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one

1-[3-ethyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one (PubChem CID 140740717) has the molecular formula C11H12N6O3S and a molecular weight of 310.33 g/mol. Its IUPAC name is 1-[3-ethyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-ethyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one
PubChem CID140740717
Molecular FormulaC11H12N6O3S
Molecular Weight310.33 g/mol
Exact Mass310.08
IUPAC Name1-[3-ethyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one
SMILES[3H]c1csc(OCc2c(CC)noc2-n2nnn(C)c2=O)n1
InChIInChI=1S/C11H12N6O3S/c1-3-8-7(6-19-10-12-4-5-21-10)9(20-13-8)17-11(18)16(2)14-15-17/h4-5H,3,6H2,1-2H3/i4T
InChIKeyFLFIAXIGFIDDOJ-IBTRZKOZSA-N
XLogP0.55
TPSA100.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[4-bromo-3-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]furan-2-yl]-4-methyltetrazol-5-one
CID 140740054
1-[4-ethenyl-1-methyl-3-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-2-yl]-4-methyltetrazol-5-one
CID 140740420
1-[5-bromo-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]furan-3-yl]-4-methyltetrazol-5-one
CID 140740234
1-[3-iodo-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one
CID 140740120
1-[5-cyclopropyl-1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]-4-methyltetrazol-5-one
CID 140740147
1-methyl-4-[1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]tetrazol-5-one
CID 140740750
1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,4-triazin-6-yl]tetrazol-5-one
CID 140740553
1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrimidin-4-yl]tetrazol-5-one
CID 140740827
1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1H-pyrazol-4-yl]tetrazol-5-one
CID 140740830
1-methyl-4-[1-(trifluoromethyl)-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one
CID 140740359
1-[1-cyclopropyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]-4-methyltetrazol-5-one
CID 140740806
1-[3-ethyl-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140723864

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-ethyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one (CID 140740717) is 1-[3-ethyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-ethyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-ethyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one is [3H]c1csc(OCc2c(CC)noc2-n2nnn(C)c2=O)n1.
What is the InChIKey of 1-[3-ethyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one?
The InChIKey is FLFIAXIGFIDDOJ-IBTRZKOZSA-N. The full InChI is InChI=1S/C11H12N6O3S/c1-3-8-7(6-19-10-12-4-5-21-10)9(20-13-8)17-11(18)16(2)14-15-17/h4-5H,3,6H2,1-2H3/i4T.
What are the key properties of 1-[3-ethyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one?
1-[3-ethyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one has a molecular weight of 310.33 g/mol, XLogP of 0.55, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140740717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).