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

C13H14N6O2S — CID 140740420

IUPAC1-[4-ethenyl-1-methyl-3-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-2-yl]-4-methyltetrazol-5-one
SMILES[3H]c1csc(OCc2c(C=C)cn(C)c2-n2nnn(C)c2=O)n1
InChIInChI=1S/C13H14N6O2S/c1-4-9-7-17(2)11(19-13(20)18(3)15-16-19)10(9)8-21-12-14-5-6-22-12/h4-7H,1,8H2,2-3H3/i5T
InChIKeyHGAVTSPMCLCTLS-XHHURNKPSA-N
MW320.37 g/mol
LogP0.98
Rot. Bonds5

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

1-[4-ethenyl-1-methyl-3-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-2-yl]-4-methyltetrazol-5-one (PubChem CID 140740420) has the molecular formula C13H14N6O2S and a molecular weight of 320.37 g/mol. Its IUPAC name is 1-[4-ethenyl-1-methyl-3-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-2-yl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[4-ethenyl-1-methyl-3-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-2-yl]-4-methyltetrazol-5-one
PubChem CID140740420
Molecular FormulaC13H14N6O2S
Molecular Weight320.37 g/mol
Exact Mass320.10
IUPAC Name1-[4-ethenyl-1-methyl-3-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-2-yl]-4-methyltetrazol-5-one
SMILES[3H]c1csc(OCc2c(C=C)cn(C)c2-n2nnn(C)c2=O)n1
InChIInChI=1S/C13H14N6O2S/c1-4-9-7-17(2)11(19-13(20)18(3)15-16-19)10(9)8-21-12-14-5-6-22-12/h4-7H,1,8H2,2-3H3/i5T
InChIKeyHGAVTSPMCLCTLS-XHHURNKPSA-N
XLogP0.98
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethenyl-1-methyl-3-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-2-yl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[4-ethenyl-1-methyl-3-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-2-yl]-4-methyltetrazol-5-one (CID 140740420) is 1-[4-ethenyl-1-methyl-3-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-2-yl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[4-ethenyl-1-methyl-3-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-2-yl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[4-ethenyl-1-methyl-3-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-2-yl]-4-methyltetrazol-5-one is [3H]c1csc(OCc2c(C=C)cn(C)c2-n2nnn(C)c2=O)n1.
What is the InChIKey of 1-[4-ethenyl-1-methyl-3-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-2-yl]-4-methyltetrazol-5-one?
The InChIKey is HGAVTSPMCLCTLS-XHHURNKPSA-N. The full InChI is InChI=1S/C13H14N6O2S/c1-4-9-7-17(2)11(19-13(20)18(3)15-16-19)10(9)8-21-12-14-5-6-22-12/h4-7H,1,8H2,2-3H3/i5T.
What are the key properties of 1-[4-ethenyl-1-methyl-3-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-2-yl]-4-methyltetrazol-5-one?
1-[4-ethenyl-1-methyl-3-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-2-yl]-4-methyltetrazol-5-one has a molecular weight of 320.37 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethenyl-1-methyl-3-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-2-yl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140740420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).