1-[4-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one

C16H14N4O3 — CID 140740437

IUPAC1-[4-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one
SMILES[3H]c1ccc(OCc2c(C#C)coc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C16H14N4O3/c1-4-12-9-23-15(20-16(21)19(3)17-18-20)13(12)10-22-14-8-6-5-7-11(14)2/h1,5-9H,10H2,2-3H3/i5T
InChIKeyCHFROBJTSYUSQX-XHHURNKPSA-N
MW312.32 g/mol
LogP1.43
Rot. Bonds4

About 1-[4-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one

1-[4-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one (PubChem CID 140740437) has the molecular formula C16H14N4O3 and a molecular weight of 312.32 g/mol. Its IUPAC name is 1-[4-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[4-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one
PubChem CID140740437
Molecular FormulaC16H14N4O3
Molecular Weight312.32 g/mol
Exact Mass312.11
IUPAC Name1-[4-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one
SMILES[3H]c1ccc(OCc2c(C#C)coc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C16H14N4O3/c1-4-12-9-23-15(20-16(21)19(3)17-18-20)13(12)10-22-14-8-6-5-7-11(14)2/h1,5-9H,10H2,2-3H3/i5T
InChIKeyCHFROBJTSYUSQX-XHHURNKPSA-N
XLogP1.43
TPSA75.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-ethynyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyridazin-3-yl]-4-methyltetrazol-5-one
CID 140740837
1-[2-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one
CID 140740131
1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one
CID 140740801
1-[3-ethynyl-2-[(2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803984
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-methyl-4-[5-[(2-methyl-4-tritiophenoxy)methyl]-1H-pyrazol-4-yl]tetrazol-5-one
CID 140740286
1-[5-ethenyl-2-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-3-yl]-4-methyltetrazol-5-one
CID 140740822
1-[2-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one
CID 140740296
1-[4-fluoro-1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrrol-2-yl]-4-methyltetrazol-5-one
CID 140740119
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
1-[4-ethyl-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one
CID 140740561

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[4-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one (CID 140740437) is 1-[4-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[4-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[4-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one is [3H]c1ccc(OCc2c(C#C)coc2-n2nnn(C)c2=O)c(C)c1.
What is the InChIKey of 1-[4-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one?
The InChIKey is CHFROBJTSYUSQX-XHHURNKPSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-4-12-9-23-15(20-16(21)19(3)17-18-20)13(12)10-22-14-8-6-5-7-11(14)2/h1,5-9H,10H2,2-3H3/i5T.
What are the key properties of 1-[4-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one?
1-[4-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one has a molecular weight of 312.32 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140740437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).