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

C9H8N6O2S2 — CID 140740184

IUPAC1-methyl-4-[4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,3-thiazol-5-yl]tetrazol-5-one
SMILES[3H]c1csc(OCc2ncsc2-n2nnn(C)c2=O)n1
InChIInChI=1S/C9H8N6O2S2/c1-14-9(16)15(13-12-14)7-6(11-5-19-7)4-17-8-10-2-3-18-8/h2-3,5H,4H2,1H3/i2T
InChIKeyKTJMNDJEALROAC-FUPOQFPWSA-N
MW298.35 g/mol
LogP0.46
Rot. Bonds4

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

1-methyl-4-[4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,3-thiazol-5-yl]tetrazol-5-one (PubChem CID 140740184) has the molecular formula C9H8N6O2S2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-methyl-4-[4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,3-thiazol-5-yl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,3-thiazol-5-yl]tetrazol-5-one
PubChem CID140740184
Molecular FormulaC9H8N6O2S2
Molecular Weight298.35 g/mol
Exact Mass298.02
IUPAC Name1-methyl-4-[4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,3-thiazol-5-yl]tetrazol-5-one
SMILES[3H]c1csc(OCc2ncsc2-n2nnn(C)c2=O)n1
InChIInChI=1S/C9H8N6O2S2/c1-14-9(16)15(13-12-14)7-6(11-5-19-7)4-17-8-10-2-3-18-8/h2-3,5H,4H2,1H3/i2T
InChIKeyKTJMNDJEALROAC-FUPOQFPWSA-N
XLogP0.46
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,3-thiazol-5-yl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,3-thiazol-5-yl]tetrazol-5-one (CID 140740184) is 1-methyl-4-[4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,3-thiazol-5-yl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,3-thiazol-5-yl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,3-thiazol-5-yl]tetrazol-5-one is [3H]c1csc(OCc2ncsc2-n2nnn(C)c2=O)n1.
What is the InChIKey of 1-methyl-4-[4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,3-thiazol-5-yl]tetrazol-5-one?
The InChIKey is KTJMNDJEALROAC-FUPOQFPWSA-N. The full InChI is InChI=1S/C9H8N6O2S2/c1-14-9(16)15(13-12-14)7-6(11-5-19-7)4-17-8-10-2-3-18-8/h2-3,5H,4H2,1H3/i2T.
What are the key properties of 1-methyl-4-[4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,3-thiazol-5-yl]tetrazol-5-one?
1-methyl-4-[4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,3-thiazol-5-yl]tetrazol-5-one has a molecular weight of 298.35 g/mol, XLogP of 0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,3-thiazol-5-yl]tetrazol-5-one is sourced from PubChem (CID 140740184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).