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

C11H14N8O2S — CID 140740275

IUPAC1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one
SMILES[3H]c1csc(OCc2c(-n3nnn(C)c3=O)nnn2C(C)C)n1
InChIInChI=1S/C11H14N8O2S/c1-7(2)18-8(6-21-10-12-4-5-22-10)9(13-14-18)19-11(20)17(3)15-16-19/h4-5,7H,6H2,1-3H3/i4T
InChIKeyZLXCZBWPINBPCT-IBTRZKOZSA-N
MW324.36 g/mol
LogP0.17
Rot. Bonds5

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

1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one (PubChem CID 140740275) has the molecular formula C11H14N8O2S and a molecular weight of 324.36 g/mol. Its IUPAC name is 1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one
PubChem CID140740275
Molecular FormulaC11H14N8O2S
Molecular Weight324.36 g/mol
Exact Mass324.10
IUPAC Name1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one
SMILES[3H]c1csc(OCc2c(-n3nnn(C)c3=O)nnn2C(C)C)n1
InChIInChI=1S/C11H14N8O2S/c1-7(2)18-8(6-21-10-12-4-5-22-10)9(13-14-18)19-11(20)17(3)15-16-19/h4-5,7H,6H2,1-3H3/i4T
InChIKeyZLXCZBWPINBPCT-IBTRZKOZSA-N
XLogP0.17
TPSA105.54 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.36
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one (CID 140740275) is 1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one is [3H]c1csc(OCc2c(-n3nnn(C)c3=O)nnn2C(C)C)n1.
What is the InChIKey of 1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one?
The InChIKey is ZLXCZBWPINBPCT-IBTRZKOZSA-N. The full InChI is InChI=1S/C11H14N8O2S/c1-7(2)18-8(6-21-10-12-4-5-22-10)9(13-14-18)19-11(20)17(3)15-16-19/h4-5,7H,6H2,1-3H3/i4T.
What are the key properties of 1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one?
1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one has a molecular weight of 324.36 g/mol, XLogP of 0.17, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-propan-2-yl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one is sourced from PubChem (CID 140740275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).