(1-benzyltetrazol-5-yl)methyl 2-phenoxypyridine-3-carboxylate

C21H17N5O3 — CID 31582800

IUPAC(1-benzyltetrazol-5-yl)methyl 2-phenoxypyridine-3-carboxylate
SMILESO=C(OCc1nnnn1Cc1ccccc1)c1cccnc1Oc1ccccc1
InChIInChI=1S/C21H17N5O3/c27-21(18-12-7-13-22-20(18)29-17-10-5-2-6-11-17)28-15-19-23-24-25-26(19)14-16-8-3-1-4-9-16/h1-13H,14-15H2
InChIKeyNPHFOEUUWNCDMR-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.27
Rot. Bonds7

About (1-benzyltetrazol-5-yl)methyl 2-phenoxypyridine-3-carboxylate

(1-benzyltetrazol-5-yl)methyl 2-phenoxypyridine-3-carboxylate (PubChem CID 31582800) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is (1-benzyltetrazol-5-yl)methyl 2-phenoxypyridine-3-carboxylate.

Molecular Properties

Compound Name(1-benzyltetrazol-5-yl)methyl 2-phenoxypyridine-3-carboxylate
PubChem CID31582800
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Name(1-benzyltetrazol-5-yl)methyl 2-phenoxypyridine-3-carboxylate
SMILESO=C(OCc1nnnn1Cc1ccccc1)c1cccnc1Oc1ccccc1
InChIInChI=1S/C21H17N5O3/c27-21(18-12-7-13-22-20(18)29-17-10-5-2-6-11-17)28-15-19-23-24-25-26(19)14-16-8-3-1-4-9-16/h1-13H,14-15H2
InChIKeyNPHFOEUUWNCDMR-UHFFFAOYSA-N
XLogP3.27
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3-methylquinoxalin-2-yl)methyl 2-phenoxypyridine-3-carboxylate
CID 18171096
N-(2-benzylpyrazol-3-yl)-2-phenoxypyridine-3-carboxamide
CID 8890850
2-(2-fluorophenoxy)ethyl 2-phenoxypyridine-3-carboxylate
CID 39902767
benzyl 2-ethoxypyridine-3-carboxylate
CID 2369615
(1-butyltetrazol-5-yl)methyl 2-benzylbenzoate
CID 55390145
(2-methoxy-5-methylphenyl)methyl 2-phenoxypyridine-3-carboxylate
CID 18197147
(1-phenyltetrazol-5-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 27695483
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-phenoxypyridine-3-carboxylate
CID 18171085
2-(4-ethylphenoxy)pyridine-3-carboxamide
CID 91385199
(1-propyltetrazol-5-yl)methyl 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 27027535
1-benzyltetrazole-5-carboxamide
CID 122714819
(1-propyltetrazol-5-yl)methyl 2-(2-methoxyanilino)pyridine-3-carboxylate
CID 27027534

Frequently Asked Questions

What is the IUPAC name of (1-benzyltetrazol-5-yl)methyl 2-phenoxypyridine-3-carboxylate?
The IUPAC name of (1-benzyltetrazol-5-yl)methyl 2-phenoxypyridine-3-carboxylate (CID 31582800) is (1-benzyltetrazol-5-yl)methyl 2-phenoxypyridine-3-carboxylate.
What is the SMILES notation for (1-benzyltetrazol-5-yl)methyl 2-phenoxypyridine-3-carboxylate?
The canonical SMILES for (1-benzyltetrazol-5-yl)methyl 2-phenoxypyridine-3-carboxylate is O=C(OCc1nnnn1Cc1ccccc1)c1cccnc1Oc1ccccc1.
What is the InChIKey of (1-benzyltetrazol-5-yl)methyl 2-phenoxypyridine-3-carboxylate?
The InChIKey is NPHFOEUUWNCDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c27-21(18-12-7-13-22-20(18)29-17-10-5-2-6-11-17)28-15-19-23-24-25-26(19)14-16-8-3-1-4-9-16/h1-13H,14-15H2.
What are the key properties of (1-benzyltetrazol-5-yl)methyl 2-phenoxypyridine-3-carboxylate?
(1-benzyltetrazol-5-yl)methyl 2-phenoxypyridine-3-carboxylate has a molecular weight of 387.40 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyltetrazol-5-yl)methyl 2-phenoxypyridine-3-carboxylate is sourced from PubChem (CID 31582800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).