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

C8H8N8O2S — CID 140740488

IUPAC1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-2H-triazol-4-yl]tetrazol-5-one
SMILES[3H]c1csc(OCc2n[nH]nc2-n2nnn(C)c2=O)n1
InChIInChI=1S/C8H8N8O2S/c1-15-8(17)16(14-13-15)6-5(10-12-11-6)4-18-7-9-2-3-19-7/h2-3H,4H2,1H3,(H,10,11,12)/i2T
InChIKeyYWZDLGCYJSDLOJ-FUPOQFPWSA-N
MW282.28 g/mol
LogP-0.88
Rot. Bonds4

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

1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-2H-triazol-4-yl]tetrazol-5-one (PubChem CID 140740488) has the molecular formula C8H8N8O2S and a molecular weight of 282.28 g/mol. Its IUPAC name is 1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-2H-triazol-4-yl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-2H-triazol-4-yl]tetrazol-5-one
PubChem CID140740488
Molecular FormulaC8H8N8O2S
Molecular Weight282.28 g/mol
Exact Mass282.06
IUPAC Name1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-2H-triazol-4-yl]tetrazol-5-one
SMILES[3H]c1csc(OCc2n[nH]nc2-n2nnn(C)c2=O)n1
InChIInChI=1S/C8H8N8O2S/c1-15-8(17)16(14-13-15)6-5(10-12-11-6)4-18-7-9-2-3-19-7/h2-3H,4H2,1H3,(H,10,11,12)/i2T
InChIKeyYWZDLGCYJSDLOJ-FUPOQFPWSA-N
XLogP-0.88
TPSA116.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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]-2H-triazol-4-yl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-2H-triazol-4-yl]tetrazol-5-one (CID 140740488) is 1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-2H-triazol-4-yl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-2H-triazol-4-yl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-2H-triazol-4-yl]tetrazol-5-one is [3H]c1csc(OCc2n[nH]nc2-n2nnn(C)c2=O)n1.
What is the InChIKey of 1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-2H-triazol-4-yl]tetrazol-5-one?
The InChIKey is YWZDLGCYJSDLOJ-FUPOQFPWSA-N. The full InChI is InChI=1S/C8H8N8O2S/c1-15-8(17)16(14-13-15)6-5(10-12-11-6)4-18-7-9-2-3-19-7/h2-3H,4H2,1H3,(H,10,11,12)/i2T.
What are the key properties of 1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-2H-triazol-4-yl]tetrazol-5-one?
1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-2H-triazol-4-yl]tetrazol-5-one has a molecular weight of 282.28 g/mol, XLogP of -0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-2H-triazol-4-yl]tetrazol-5-one is sourced from PubChem (CID 140740488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).