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

C11H12N6O2S — CID 140740750

IUPAC1-methyl-4-[1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]tetrazol-5-one
SMILES[3H]c1csc(OCc2cn(C)cc2-n2nnn(C)c2=O)n1
InChIInChI=1S/C11H12N6O2S/c1-15-5-8(7-19-10-12-3-4-20-10)9(6-15)17-11(18)16(2)13-14-17/h3-6H,7H2,1-2H3/i3T
InChIKeyIKSNFSJJHLHGIN-WJULDGBESA-N
MW294.33 g/mol
LogP0.34
Rot. Bonds4

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

1-methyl-4-[1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]tetrazol-5-one (PubChem CID 140740750) has the molecular formula C11H12N6O2S and a molecular weight of 294.33 g/mol. Its IUPAC name is 1-methyl-4-[1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]tetrazol-5-one
PubChem CID140740750
Molecular FormulaC11H12N6O2S
Molecular Weight294.33 g/mol
Exact Mass294.08
IUPAC Name1-methyl-4-[1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]tetrazol-5-one
SMILES[3H]c1csc(OCc2cn(C)cc2-n2nnn(C)c2=O)n1
InChIInChI=1S/C11H12N6O2S/c1-15-5-8(7-19-10-12-3-4-20-10)9(6-15)17-11(18)16(2)13-14-17/h3-6H,7H2,1-2H3/i3T
InChIKeyIKSNFSJJHLHGIN-WJULDGBESA-N
XLogP0.34
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1H-pyrazol-4-yl]tetrazol-5-one
CID 140740830
1-[5-bromo-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]furan-3-yl]-4-methyltetrazol-5-one
CID 140740234
1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrimidin-4-yl]tetrazol-5-one
CID 140740827
1-[5-cyclopropyl-1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]-4-methyltetrazol-5-one
CID 140740147
1-[4-bromo-3-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]furan-2-yl]-4-methyltetrazol-5-one
CID 140740054
1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,4-triazin-6-yl]tetrazol-5-one
CID 140740553
1-[3-iodo-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one
CID 140740120
1-[4-ethenyl-1-methyl-3-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-2-yl]-4-methyltetrazol-5-one
CID 140740420
1-[3-ethyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one
CID 140740717
1-methyl-4-[1-(trifluoromethyl)-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one
CID 140740359
1-[1-cyclopropyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]-4-methyltetrazol-5-one
CID 140740806
1-[3-ethyl-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140723864

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]tetrazol-5-one (CID 140740750) is 1-methyl-4-[1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]tetrazol-5-one is [3H]c1csc(OCc2cn(C)cc2-n2nnn(C)c2=O)n1.
What is the InChIKey of 1-methyl-4-[1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]tetrazol-5-one?
The InChIKey is IKSNFSJJHLHGIN-WJULDGBESA-N. The full InChI is InChI=1S/C11H12N6O2S/c1-15-5-8(7-19-10-12-3-4-20-10)9(6-15)17-11(18)16(2)13-14-17/h3-6H,7H2,1-2H3/i3T.
What are the key properties of 1-methyl-4-[1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]tetrazol-5-one?
1-methyl-4-[1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]tetrazol-5-one has a molecular weight of 294.33 g/mol, XLogP of 0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]tetrazol-5-one is sourced from PubChem (CID 140740750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).