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

C9H10N8O2S — CID 140740346

IUPAC1-methyl-4-[2-methyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one
SMILES[3H]c1csc(OCc2nn(C)nc2-n2nnn(C)c2=O)n1
InChIInChI=1S/C9H10N8O2S/c1-15-9(18)17(14-13-15)7-6(11-16(2)12-7)5-19-8-10-3-4-20-8/h3-4H,5H2,1-2H3/i3T
InChIKeyDIFFISFGEXUALT-WJULDGBESA-N
MW296.31 g/mol
LogP-0.87
Rot. Bonds4

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

1-methyl-4-[2-methyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one (PubChem CID 140740346) has the molecular formula C9H10N8O2S and a molecular weight of 296.31 g/mol. Its IUPAC name is 1-methyl-4-[2-methyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[2-methyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one
PubChem CID140740346
Molecular FormulaC9H10N8O2S
Molecular Weight296.31 g/mol
Exact Mass296.07
IUPAC Name1-methyl-4-[2-methyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one
SMILES[3H]c1csc(OCc2nn(C)nc2-n2nnn(C)c2=O)n1
InChIInChI=1S/C9H10N8O2S/c1-15-9(18)17(14-13-15)7-6(11-16(2)12-7)5-19-8-10-3-4-20-8/h3-4H,5H2,1-2H3/i3T
InChIKeyDIFFISFGEXUALT-WJULDGBESA-N
XLogP-0.87
TPSA105.54 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.31
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-methyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[2-methyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one (CID 140740346) is 1-methyl-4-[2-methyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[2-methyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[2-methyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one is [3H]c1csc(OCc2nn(C)nc2-n2nnn(C)c2=O)n1.
What is the InChIKey of 1-methyl-4-[2-methyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one?
The InChIKey is DIFFISFGEXUALT-WJULDGBESA-N. The full InChI is InChI=1S/C9H10N8O2S/c1-15-9(18)17(14-13-15)7-6(11-16(2)12-7)5-19-8-10-3-4-20-8/h3-4H,5H2,1-2H3/i3T.
What are the key properties of 1-methyl-4-[2-methyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one?
1-methyl-4-[2-methyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one has a molecular weight of 296.31 g/mol, XLogP of -0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-methyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one is sourced from PubChem (CID 140740346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).