1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,4-triazin-6-yl]tetrazol-5-one

C9H8N8O2S — CID 140740553

IUPAC1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,4-triazin-6-yl]tetrazol-5-one
SMILES[3H]c1csc(OCc2ncnnc2-n2nnn(C)c2=O)n1
InChIInChI=1S/C9H8N8O2S/c1-16-9(18)17(15-14-16)7-6(11-5-12-13-7)4-19-8-10-2-3-20-8/h2-3,5H,4H2,1H3/i2T
InChIKeySOEVBUABYRLXLJ-FUPOQFPWSA-N
MW294.29 g/mol
LogP-0.81
Rot. Bonds4

About 1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,4-triazin-6-yl]tetrazol-5-one

1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,4-triazin-6-yl]tetrazol-5-one (PubChem CID 140740553) has the molecular formula C9H8N8O2S and a molecular weight of 294.29 g/mol. Its IUPAC name is 1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,4-triazin-6-yl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,4-triazin-6-yl]tetrazol-5-one
PubChem CID140740553
Molecular FormulaC9H8N8O2S
Molecular Weight294.29 g/mol
Exact Mass294.06
IUPAC Name1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,4-triazin-6-yl]tetrazol-5-one
SMILES[3H]c1csc(OCc2ncnnc2-n2nnn(C)c2=O)n1
InChIInChI=1S/C9H8N8O2S/c1-16-9(18)17(15-14-16)7-6(11-5-12-13-7)4-19-8-10-2-3-20-8/h2-3,5H,4H2,1H3/i2T
InChIKeySOEVBUABYRLXLJ-FUPOQFPWSA-N
XLogP-0.81
TPSA113.50 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.29
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,4-triazin-6-yl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,4-triazin-6-yl]tetrazol-5-one (CID 140740553) is 1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,4-triazin-6-yl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,4-triazin-6-yl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,4-triazin-6-yl]tetrazol-5-one is [3H]c1csc(OCc2ncnnc2-n2nnn(C)c2=O)n1.
What is the InChIKey of 1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,4-triazin-6-yl]tetrazol-5-one?
The InChIKey is SOEVBUABYRLXLJ-FUPOQFPWSA-N. The full InChI is InChI=1S/C9H8N8O2S/c1-16-9(18)17(15-14-16)7-6(11-5-12-13-7)4-19-8-10-2-3-20-8/h2-3,5H,4H2,1H3/i2T.
What are the key properties of 1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,4-triazin-6-yl]tetrazol-5-one?
1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,4-triazin-6-yl]tetrazol-5-one has a molecular weight of 294.29 g/mol, XLogP of -0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,4-triazin-6-yl]tetrazol-5-one is sourced from PubChem (CID 140740553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).