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

C14H16N6O2S — CID 140740147

IUPAC1-[5-cyclopropyl-1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]-4-methyltetrazol-5-one
SMILES[3H]c1csc(OCc2c(-n3nnn(C)c3=O)cn(C)c2C2CC2)n1
InChIInChI=1S/C14H16N6O2S/c1-18-7-11(20-14(21)19(2)16-17-20)10(12(18)9-3-4-9)8-22-13-15-5-6-23-13/h5-7,9H,3-4,8H2,1-2H3/i5T
InChIKeyFGPRBDVJLTZMBR-XHHURNKPSA-N
MW334.40 g/mol
LogP1.22
Rot. Bonds5

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

1-[5-cyclopropyl-1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]-4-methyltetrazol-5-one (PubChem CID 140740147) has the molecular formula C14H16N6O2S and a molecular weight of 334.40 g/mol. Its IUPAC name is 1-[5-cyclopropyl-1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[5-cyclopropyl-1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]-4-methyltetrazol-5-one
PubChem CID140740147
Molecular FormulaC14H16N6O2S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name1-[5-cyclopropyl-1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]-4-methyltetrazol-5-one
SMILES[3H]c1csc(OCc2c(-n3nnn(C)c3=O)cn(C)c2C2CC2)n1
InChIInChI=1S/C14H16N6O2S/c1-18-7-11(20-14(21)19(2)16-17-20)10(12(18)9-3-4-9)8-22-13-15-5-6-23-13/h5-7,9H,3-4,8H2,1-2H3/i5T
InChIKeyFGPRBDVJLTZMBR-XHHURNKPSA-N
XLogP1.22
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-ethenyl-1-methyl-3-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-2-yl]-4-methyltetrazol-5-one
CID 140740420
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-[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-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1H-pyrazol-4-yl]tetrazol-5-one
CID 140740830
1-[1-cyclopropyl-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]-4-methyltetrazol-5-one
CID 140740806
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-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]pyrimidin-4-yl]tetrazol-5-one
CID 140740827
1-methyl-4-[5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]-1,2,4-triazin-6-yl]tetrazol-5-one
CID 140740553
1-methyl-4-[1-(trifluoromethyl)-5-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]triazol-4-yl]tetrazol-5-one
CID 140740359
1-[5-fluoro-3-methyl-2-(1,3-thiazol-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140723965

Frequently Asked Questions

What is the IUPAC name of 1-[5-cyclopropyl-1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[5-cyclopropyl-1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]-4-methyltetrazol-5-one (CID 140740147) is 1-[5-cyclopropyl-1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[5-cyclopropyl-1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[5-cyclopropyl-1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]-4-methyltetrazol-5-one is [3H]c1csc(OCc2c(-n3nnn(C)c3=O)cn(C)c2C2CC2)n1.
What is the InChIKey of 1-[5-cyclopropyl-1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]-4-methyltetrazol-5-one?
The InChIKey is FGPRBDVJLTZMBR-XHHURNKPSA-N. The full InChI is InChI=1S/C14H16N6O2S/c1-18-7-11(20-14(21)19(2)16-17-20)10(12(18)9-3-4-9)8-22-13-15-5-6-23-13/h5-7,9H,3-4,8H2,1-2H3/i5T.
What are the key properties of 1-[5-cyclopropyl-1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]-4-methyltetrazol-5-one?
1-[5-cyclopropyl-1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]-4-methyltetrazol-5-one has a molecular weight of 334.40 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyclopropyl-1-methyl-4-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]pyrrol-3-yl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140740147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).