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

C16H14N6O2 — CID 140740837

IUPAC1-[5-ethynyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyridazin-3-yl]-4-methyltetrazol-5-one
SMILES[3H]c1ccc(OCc2c(C#C)cnnc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C16H14N6O2/c1-4-12-9-17-18-15(22-16(23)21(3)19-20-22)13(12)10-24-14-8-6-5-7-11(14)2/h1,5-9H,10H2,2-3H3/i5T
InChIKeyXPDZZJOYYLTLRY-XHHURNKPSA-N
MW324.34 g/mol
LogP0.62
Rot. Bonds4

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

1-[5-ethynyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyridazin-3-yl]-4-methyltetrazol-5-one (PubChem CID 140740837) has the molecular formula C16H14N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-[5-ethynyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyridazin-3-yl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[5-ethynyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyridazin-3-yl]-4-methyltetrazol-5-one
PubChem CID140740837
Molecular FormulaC16H14N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name1-[5-ethynyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyridazin-3-yl]-4-methyltetrazol-5-one
SMILES[3H]c1ccc(OCc2c(C#C)cnnc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C16H14N6O2/c1-4-12-9-17-18-15(22-16(23)21(3)19-20-22)13(12)10-24-14-8-6-5-7-11(14)2/h1,5-9H,10H2,2-3H3/i5T
InChIKeyXPDZZJOYYLTLRY-XHHURNKPSA-N
XLogP0.62
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-[2-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one
CID 140740131
1-[3-ethynyl-2-[(2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803984
1-[5-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-3-pyridinyl]-4-methyltetrazol-5-one
CID 140740116
1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one
CID 140740801
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-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one
CID 140740335
1-methyl-4-[5-[(2-methyl-4-tritiophenoxy)methyl]-1H-pyrazol-4-yl]tetrazol-5-one
CID 140740286
1-methyl-4-[3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]tetrazol-5-one
CID 140740244
1-[4-fluoro-1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrrol-2-yl]-4-methyltetrazol-5-one
CID 140740119
1-methyl-4-[1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]tetrazol-5-one
CID 140740632

Frequently Asked Questions

What is the IUPAC name of 1-[5-ethynyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyridazin-3-yl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[5-ethynyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyridazin-3-yl]-4-methyltetrazol-5-one (CID 140740837) is 1-[5-ethynyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyridazin-3-yl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[5-ethynyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyridazin-3-yl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[5-ethynyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyridazin-3-yl]-4-methyltetrazol-5-one is [3H]c1ccc(OCc2c(C#C)cnnc2-n2nnn(C)c2=O)c(C)c1.
What is the InChIKey of 1-[5-ethynyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyridazin-3-yl]-4-methyltetrazol-5-one?
The InChIKey is XPDZZJOYYLTLRY-XHHURNKPSA-N. The full InChI is InChI=1S/C16H14N6O2/c1-4-12-9-17-18-15(22-16(23)21(3)19-20-22)13(12)10-24-14-8-6-5-7-11(14)2/h1,5-9H,10H2,2-3H3/i5T.
What are the key properties of 1-[5-ethynyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyridazin-3-yl]-4-methyltetrazol-5-one?
1-[5-ethynyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyridazin-3-yl]-4-methyltetrazol-5-one has a molecular weight of 324.34 g/mol, XLogP of 0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethynyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyridazin-3-yl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140740837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).