4-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenoxy)methyl]phenyl]-1H-tetrazol-5-one

C21H19N5O2 — CID 137161518

IUPAC4-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenoxy)methyl]phenyl]-1H-tetrazol-5-one
SMILESCc1cc(-c2ccccn2)ccc1OCc1c(C)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C21H19N5O2/c1-14-6-5-8-19(26-21(27)23-24-25-26)17(14)13-28-20-10-9-16(12-15(20)2)18-7-3-4-11-22-18/h3-12H,13H2,1-2H3,(H,23,25,27)
InChIKeyLLVKBDWBBLCTJC-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.21
Rot. Bonds5

About 4-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenoxy)methyl]phenyl]-1H-tetrazol-5-one

4-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenoxy)methyl]phenyl]-1H-tetrazol-5-one (PubChem CID 137161518) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 4-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenoxy)methyl]phenyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenoxy)methyl]phenyl]-1H-tetrazol-5-one
PubChem CID137161518
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name4-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenoxy)methyl]phenyl]-1H-tetrazol-5-one
SMILESCc1cc(-c2ccccn2)ccc1OCc1c(C)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C21H19N5O2/c1-14-6-5-8-19(26-21(27)23-24-25-26)17(14)13-28-20-10-9-16(12-15(20)2)18-7-3-4-11-22-18/h3-12H,13H2,1-2H3,(H,23,25,27)
InChIKeyLLVKBDWBBLCTJC-UHFFFAOYSA-N
XLogP3.21
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenoxy)methyl]phenyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenoxy)methyl]phenyl]-1H-tetrazol-5-one (CID 137161518) is 4-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenoxy)methyl]phenyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenoxy)methyl]phenyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenoxy)methyl]phenyl]-1H-tetrazol-5-one is Cc1cc(-c2ccccn2)ccc1OCc1c(C)cccc1-n1nn[nH]c1=O.
What is the InChIKey of 4-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenoxy)methyl]phenyl]-1H-tetrazol-5-one?
The InChIKey is LLVKBDWBBLCTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-14-6-5-8-19(26-21(27)23-24-25-26)17(14)13-28-20-10-9-16(12-15(20)2)18-7-3-4-11-22-18/h3-12H,13H2,1-2H3,(H,23,25,27).
What are the key properties of 4-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenoxy)methyl]phenyl]-1H-tetrazol-5-one?
4-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenoxy)methyl]phenyl]-1H-tetrazol-5-one has a molecular weight of 373.42 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-2-[(2-methyl-4-pyridin-2-ylphenoxy)methyl]phenyl]-1H-tetrazol-5-one is sourced from PubChem (CID 137161518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).