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

C8H7N7O2S2 — CID 140740137

IUPAC1-methyl-4-[4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,5-thiadiazol-3-yl]tetrazol-5-one
SMILES[3H]c1csc(OCc2nsnc2-n2nnn(C)c2=O)n1
InChIInChI=1S/C8H7N7O2S2/c1-14-8(16)15(13-12-14)6-5(10-19-11-6)4-17-7-9-2-3-18-7/h2-3H,4H2,1H3/i2T
InChIKeyNLOTUZKJERIJOR-FUPOQFPWSA-N
MW299.33 g/mol
LogP-0.15
Rot. Bonds4

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

1-methyl-4-[4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,5-thiadiazol-3-yl]tetrazol-5-one (PubChem CID 140740137) has the molecular formula C8H7N7O2S2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 1-methyl-4-[4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,5-thiadiazol-3-yl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,5-thiadiazol-3-yl]tetrazol-5-one
PubChem CID140740137
Molecular FormulaC8H7N7O2S2
Molecular Weight299.33 g/mol
Exact Mass299.02
IUPAC Name1-methyl-4-[4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,5-thiadiazol-3-yl]tetrazol-5-one
SMILES[3H]c1csc(OCc2nsnc2-n2nnn(C)c2=O)n1
InChIInChI=1S/C8H7N7O2S2/c1-14-8(16)15(13-12-14)6-5(10-19-11-6)4-17-7-9-2-3-18-7/h2-3H,4H2,1H3/i2T
InChIKeyNLOTUZKJERIJOR-FUPOQFPWSA-N
XLogP-0.15
TPSA100.61 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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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]-1,2,5-thiadiazol-3-yl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,5-thiadiazol-3-yl]tetrazol-5-one (CID 140740137) is 1-methyl-4-[4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,5-thiadiazol-3-yl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,5-thiadiazol-3-yl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,5-thiadiazol-3-yl]tetrazol-5-one is [3H]c1csc(OCc2nsnc2-n2nnn(C)c2=O)n1.
What is the InChIKey of 1-methyl-4-[4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,5-thiadiazol-3-yl]tetrazol-5-one?
The InChIKey is NLOTUZKJERIJOR-FUPOQFPWSA-N. The full InChI is InChI=1S/C8H7N7O2S2/c1-14-8(16)15(13-12-14)6-5(10-19-11-6)4-17-7-9-2-3-18-7/h2-3H,4H2,1H3/i2T.
What are the key properties of 1-methyl-4-[4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,5-thiadiazol-3-yl]tetrazol-5-one?
1-methyl-4-[4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,5-thiadiazol-3-yl]tetrazol-5-one has a molecular weight of 299.33 g/mol, XLogP of -0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,5-thiadiazol-3-yl]tetrazol-5-one is sourced from PubChem (CID 140740137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).