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

C9H7IN6O2S2 — CID 140740120

IUPAC1-[3-iodo-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one
SMILES[3H]c1csc(OCc2c(I)nsc2-n2nnn(C)c2=O)n1
InChIInChI=1S/C9H7IN6O2S2/c1-15-9(17)16(14-13-15)7-5(6(10)12-20-7)4-18-8-11-2-3-19-8/h2-3H,4H2,1H3/i2T
InChIKeyDTQQALMBHOQVHF-FUPOQFPWSA-N
MW424.24 g/mol
LogP1.06
Rot. Bonds4

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

1-[3-iodo-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one (PubChem CID 140740120) has the molecular formula C9H7IN6O2S2 and a molecular weight of 424.24 g/mol. Its IUPAC name is 1-[3-iodo-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-iodo-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one
PubChem CID140740120
Molecular FormulaC9H7IN6O2S2
Molecular Weight424.24 g/mol
Exact Mass423.92
IUPAC Name1-[3-iodo-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one
SMILES[3H]c1csc(OCc2c(I)nsc2-n2nnn(C)c2=O)n1
InChIInChI=1S/C9H7IN6O2S2/c1-15-9(17)16(14-13-15)7-5(6(10)12-20-7)4-18-8-11-2-3-19-8/h2-3H,4H2,1H3/i2T
InChIKeyDTQQALMBHOQVHF-FUPOQFPWSA-N
XLogP1.06
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.24
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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-[3-ethyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one
CID 140740717
1-[5-bromo-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]furan-3-yl]-4-methyltetrazol-5-one
CID 140740234
1-methyl-4-[1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]tetrazol-5-one
CID 140740750
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-cyclopropyl-1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]-4-methyltetrazol-5-one
CID 140740147
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-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one
CID 140740335

Frequently Asked Questions

What is the IUPAC name of 1-[3-iodo-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-iodo-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one (CID 140740120) is 1-[3-iodo-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-iodo-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-iodo-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one is [3H]c1csc(OCc2c(I)nsc2-n2nnn(C)c2=O)n1.
What is the InChIKey of 1-[3-iodo-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one?
The InChIKey is DTQQALMBHOQVHF-FUPOQFPWSA-N. The full InChI is InChI=1S/C9H7IN6O2S2/c1-15-9(17)16(14-13-15)7-5(6(10)12-20-7)4-18-8-11-2-3-19-8/h2-3H,4H2,1H3/i2T.
What are the key properties of 1-[3-iodo-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one?
1-[3-iodo-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one has a molecular weight of 424.24 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-iodo-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140740120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).