1-[4-bromo-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-fluoro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]tetrazol-5-one

C56H53BrClFN16O12 — CID 162136411

IUPAC1-[4-bromo-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-fluoro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]tetrazol-5-one
SMILES[3H]c1ccc(OCc2c(Br)coc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(Cl)coc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(F)coc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2ccoc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C14H13BrN4O3.C14H13ClN4O3.C14H13FN4O3.C14H14N4O3/c3*1-9-5-3-4-6-12(9)21-7-10-11(15)8-22-13(10)19-14(20)18(2)16-17-19;1-10-5-3-4-6-12(10)21-9-11-7-8-20-13(11)18-14(19)17(2)15-16-18/h3*3-6,8H,7H2,1-2H3;3-8H,9H2,1-2H3/i4*3T
InChIKeyZJIRVRFZWPLZHP-BLEJXAALSA-N
MW1284.53 g/mol
LogP7.34
Rot. Bonds16

About 1-[4-bromo-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-fluoro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]tetrazol-5-one

1-[4-bromo-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-fluoro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]tetrazol-5-one (PubChem CID 162136411) has the molecular formula C56H53BrClFN16O12 and a molecular weight of 1284.53 g/mol. Its IUPAC name is 1-[4-bromo-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-fluoro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]tetrazol-5-one.

Molecular Properties

Compound Name1-[4-bromo-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-fluoro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]tetrazol-5-one
PubChem CID162136411
Molecular FormulaC56H53BrClFN16O12
Molecular Weight1284.53 g/mol
Exact Mass1282.32
IUPAC Name1-[4-bromo-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-fluoro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]tetrazol-5-one
SMILES[3H]c1ccc(OCc2c(Br)coc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(Cl)coc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(F)coc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2ccoc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C14H13BrN4O3.C14H13ClN4O3.C14H13FN4O3.C14H14N4O3/c3*1-9-5-3-4-6-12(9)21-7-10-11(15)8-22-13(10)19-14(20)18(2)16-17-19;1-10-5-3-4-6-12(10)21-9-11-7-8-20-13(11)18-14(19)17(2)15-16-18/h3*3-6,8H,7H2,1-2H3;3-8H,9H2,1-2H3/i4*3T
InChIKeyZJIRVRFZWPLZHP-BLEJXAALSA-N
XLogP7.34
TPSA300.32 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds16
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001284.53
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Analyze 1-[4-bromo-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-fluoro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]tetrazol-5-one with MolForge

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Related Compounds

1-[4-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one
CID 140740437
1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one
CID 140740801
1-[4-fluoro-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one
CID 140740780
1-[4-fluoro-1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrrol-2-yl]-4-methyltetrazol-5-one
CID 140740119
1-[2-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one
CID 140740296
1-[3-chloro-1-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-5-yl]-4-methyltetrazol-5-one
CID 140740172
1-[5-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-3-pyridinyl]-4-methyltetrazol-5-one
CID 140740116
1-[4-bromo-3-[(4-tritio-1,3-thiazol-2-yl)oxymethyl]furan-2-yl]-4-methyltetrazol-5-one
CID 140740054
1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one
CID 140740335
1-[4-ethyl-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one
CID 140740561
1-methyl-4-[3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]tetrazol-5-one
CID 140740244
1-[5-ethenyl-2-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-3-yl]-4-methyltetrazol-5-one
CID 140740822

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-fluoro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]tetrazol-5-one?
The IUPAC name of 1-[4-bromo-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-fluoro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]tetrazol-5-one (CID 162136411) is 1-[4-bromo-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-fluoro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]tetrazol-5-one.
What is the SMILES notation for 1-[4-bromo-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-fluoro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]tetrazol-5-one?
The canonical SMILES for 1-[4-bromo-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-fluoro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]tetrazol-5-one is [3H]c1ccc(OCc2c(Br)coc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(Cl)coc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2c(F)coc2-n2nnn(C)c2=O)c(C)c1.[3H]c1ccc(OCc2ccoc2-n2nnn(C)c2=O)c(C)c1.
What is the InChIKey of 1-[4-bromo-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-fluoro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]tetrazol-5-one?
The InChIKey is ZJIRVRFZWPLZHP-BLEJXAALSA-N. The full InChI is InChI=1S/C14H13BrN4O3.C14H13ClN4O3.C14H13FN4O3.C14H14N4O3/c3*1-9-5-3-4-6-12(9)21-7-10-11(15)8-22-13(10)19-14(20)18(2)16-17-19;1-10-5-3-4-6-12(10)21-9-11-7-8-20-13(11)18-14(19)17(2)15-16-18/h3*3-6,8H,7H2,1-2H3;3-8H,9H2,1-2H3/i4*3T.
What are the key properties of 1-[4-bromo-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-fluoro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]tetrazol-5-one?
1-[4-bromo-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-fluoro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]tetrazol-5-one has a molecular weight of 1284.53 g/mol, XLogP of 7.34, 16 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-[4-fluoro-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one;1-methyl-4-[3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]tetrazol-5-one is sourced from PubChem (CID 162136411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).