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

C15H14ClN5O2 — CID 140740296

IUPAC1-[2-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one
SMILES[3H]c1ccc(OCc2c(-n3nnn(C)c3=O)ccnc2Cl)c(C)c1
InChIInChI=1S/C15H14ClN5O2/c1-10-5-3-4-6-13(10)23-9-11-12(7-8-17-14(11)16)21-15(22)20(2)18-19-21/h3-8H,9H2,1-2H3/i3T
InChIKeyICIWSENGCWVOID-WJULDGBESA-N
MW333.77 g/mol
LogP1.90
Rot. Bonds4

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

1-[2-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one (PubChem CID 140740296) has the molecular formula C15H14ClN5O2 and a molecular weight of 333.77 g/mol. Its IUPAC name is 1-[2-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one
PubChem CID140740296
Molecular FormulaC15H14ClN5O2
Molecular Weight333.77 g/mol
Exact Mass333.09
IUPAC Name1-[2-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one
SMILES[3H]c1ccc(OCc2c(-n3nnn(C)c3=O)ccnc2Cl)c(C)c1
InChIInChI=1S/C15H14ClN5O2/c1-10-5-3-4-6-13(10)23-9-11-12(7-8-17-14(11)16)21-15(22)20(2)18-19-21/h3-8H,9H2,1-2H3/i3T
InChIKeyICIWSENGCWVOID-WJULDGBESA-N
XLogP1.90
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[2-ethynyl-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one
CID 140740131
1-[3-chloro-1-methyl-4-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-5-yl]-4-methyltetrazol-5-one
CID 140740172
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-methyl-4-[5-[(2-methyl-4-tritiophenoxy)methyl]-1H-pyrazol-4-yl]tetrazol-5-one
CID 140740286
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-oxazol-5-yl]-4-methyltetrazol-5-one
CID 140740801
1-[3-fluoro-4-[(2-methyl-4-tritiophenoxy)methyl]-1,2-thiazol-5-yl]-4-methyltetrazol-5-one
CID 140740335
1-[1-tert-butyl-5-[(2-methyl-4-tritiophenoxy)methyl]pyrazol-4-yl]-4-methyltetrazol-5-one
CID 140740332
1-[4-ethyl-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one
CID 140740561
1-[4-fluoro-3-[(2-methyl-4-tritiophenoxy)methyl]thiophen-2-yl]-4-methyltetrazol-5-one
CID 140740780

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one (CID 140740296) is 1-[2-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one is [3H]c1ccc(OCc2c(-n3nnn(C)c3=O)ccnc2Cl)c(C)c1.
What is the InChIKey of 1-[2-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one?
The InChIKey is ICIWSENGCWVOID-WJULDGBESA-N. The full InChI is InChI=1S/C15H14ClN5O2/c1-10-5-3-4-6-13(10)23-9-11-12(7-8-17-14(11)16)21-15(22)20(2)18-19-21/h3-8H,9H2,1-2H3/i3T.
What are the key properties of 1-[2-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one?
1-[2-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one has a molecular weight of 333.77 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-3-[(2-methyl-4-tritiophenoxy)methyl]-4-pyridinyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140740296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).