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

C17H15N5O2 — CID 140740131

IUPAC1-[2-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one
SMILES[3H]c1ccc(OCc2c(-n3nnn(C)c3=O)ccnc2C#C)c(C)c1
InChIInChI=1S/C17H15N5O2/c1-4-14-13(11-24-16-8-6-5-7-12(16)2)15(9-10-18-14)22-17(23)21(3)19-20-22/h1,5-10H,11H2,2-3H3/i5T
InChIKeyNIRWRGQFJQPJJB-XHHURNKPSA-N
MW323.35 g/mol
LogP1.23
Rot. Bonds4

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

1-[2-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one (PubChem CID 140740131) has the molecular formula C17H15N5O2 and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-[2-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one
PubChem CID140740131
Molecular FormulaC17H15N5O2
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name1-[2-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one
SMILES[3H]c1ccc(OCc2c(-n3nnn(C)c3=O)ccnc2C#C)c(C)c1
InChIInChI=1S/C17H15N5O2/c1-4-14-13(11-24-16-8-6-5-7-12(16)2)15(9-10-18-14)22-17(23)21(3)19-20-22/h1,5-10H,11H2,2-3H3/i5T
InChIKeyNIRWRGQFJQPJJB-XHHURNKPSA-N
XLogP1.23
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.23
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-[2-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one
CID 140740296
1-[5-ethynyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyridazin-3-yl]-4-methyltetrazol-5-one
CID 140740837
1-[4-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]furan-2-yl]-4-methyltetrazol-5-one
CID 140740437
1-[3-ethynyl-2-[(2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140803984
1-methyl-4-[3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]tetrazol-5-one
CID 140740244
1-[5-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-3-pyridinyl]-4-methyltetrazol-5-one
CID 140740116
1-methyl-4-[1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]tetrazol-5-one
CID 140740632
1-[3-chloro-1-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-5-yl]-4-methyltetrazol-5-one
CID 140740172
1-methyl-4-[5-[(2-methyl-4-tritiophenoxy)methyl]-1H-pyrazol-4-yl]tetrazol-5-one
CID 140740286
1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-oxazol-5-yl]-4-methyltetrazol-5-one
CID 140740801
1-[4-fluoro-1-methyl-3-[(2-methyl-4-tritiophenoxy)methyl]pyrrol-2-yl]-4-methyltetrazol-5-one
CID 140740119
1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one
CID 140740335

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one (CID 140740131) is 1-[2-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one is [3H]c1ccc(OCc2c(-n3nnn(C)c3=O)ccnc2C#C)c(C)c1.
What is the InChIKey of 1-[2-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one?
The InChIKey is NIRWRGQFJQPJJB-XHHURNKPSA-N. The full InChI is InChI=1S/C17H15N5O2/c1-4-14-13(11-24-16-8-6-5-7-12(16)2)15(9-10-18-14)22-17(23)21(3)19-20-22/h1,5-10H,11H2,2-3H3/i5T.
What are the key properties of 1-[2-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one?
1-[2-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one has a molecular weight of 323.35 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140740131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).