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

C9H9N7O2S — CID 140740830

IUPAC1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1H-pyrazol-4-yl]tetrazol-5-one
SMILES[3H]c1csc(OCc2[nH]ncc2-n2nnn(C)c2=O)n1
InChIInChI=1S/C9H9N7O2S/c1-15-9(17)16(14-13-15)7-4-11-12-6(7)5-18-8-10-2-3-19-8/h2-4H,5H2,1H3,(H,11,12)/i2T
InChIKeySHDKHZGKSWIPCB-FUPOQFPWSA-N
MW281.29 g/mol
LogP-0.28
Rot. Bonds4

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

1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1H-pyrazol-4-yl]tetrazol-5-one (PubChem CID 140740830) has the molecular formula C9H9N7O2S and a molecular weight of 281.29 g/mol. Its IUPAC name is 1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1H-pyrazol-4-yl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1H-pyrazol-4-yl]tetrazol-5-one
PubChem CID140740830
Molecular FormulaC9H9N7O2S
Molecular Weight281.29 g/mol
Exact Mass281.06
IUPAC Name1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1H-pyrazol-4-yl]tetrazol-5-one
SMILES[3H]c1csc(OCc2[nH]ncc2-n2nnn(C)c2=O)n1
InChIInChI=1S/C9H9N7O2S/c1-15-9(17)16(14-13-15)7-4-11-12-6(7)5-18-8-10-2-3-19-8/h2-4H,5H2,1H3,(H,11,12)/i2T
InChIKeySHDKHZGKSWIPCB-FUPOQFPWSA-N
XLogP-0.28
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-methyl-4-[1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]tetrazol-5-one
CID 140740750
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-[(2-methyl-4-tritiophenoxy)methyl]-1H-pyrazol-4-yl]tetrazol-5-one
CID 140740286
1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrimidin-4-yl]tetrazol-5-one
CID 140740827
1-[4-bromo-3-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]furan-2-yl]-4-methyltetrazol-5-one
CID 140740054
1-[5-cyclopropyl-1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]-4-methyltetrazol-5-one
CID 140740147
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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1H-pyrazol-4-yl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1H-pyrazol-4-yl]tetrazol-5-one (CID 140740830) is 1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1H-pyrazol-4-yl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1H-pyrazol-4-yl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1H-pyrazol-4-yl]tetrazol-5-one is [3H]c1csc(OCc2[nH]ncc2-n2nnn(C)c2=O)n1.
What is the InChIKey of 1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1H-pyrazol-4-yl]tetrazol-5-one?
The InChIKey is SHDKHZGKSWIPCB-FUPOQFPWSA-N. The full InChI is InChI=1S/C9H9N7O2S/c1-15-9(17)16(14-13-15)7-4-11-12-6(7)5-18-8-10-2-3-19-8/h2-4H,5H2,1H3,(H,11,12)/i2T.
What are the key properties of 1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1H-pyrazol-4-yl]tetrazol-5-one?
1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1H-pyrazol-4-yl]tetrazol-5-one has a molecular weight of 281.29 g/mol, XLogP of -0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1H-pyrazol-4-yl]tetrazol-5-one is sourced from PubChem (CID 140740830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).