pyridin-3-ylmethyl 4-(2H-tetrazol-5-yl)benzoate

C14H11N5O2 — CID 23540958

IUPACpyridin-3-ylmethyl 4-(2H-tetrazol-5-yl)benzoate
SMILESO=C(OCc1cccnc1)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C14H11N5O2/c20-14(21-9-10-2-1-7-15-8-10)12-5-3-11(4-6-12)13-16-18-19-17-13/h1-8H,9H2,(H,16,17,18,19)
InChIKeyOPQBBINKKMLOOQ-UHFFFAOYSA-N
MW281.28 g/mol
LogP1.62
Rot. Bonds4

About pyridin-3-ylmethyl 4-(2H-tetrazol-5-yl)benzoate

pyridin-3-ylmethyl 4-(2H-tetrazol-5-yl)benzoate (PubChem CID 23540958) has the molecular formula C14H11N5O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is pyridin-3-ylmethyl 4-(2H-tetrazol-5-yl)benzoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 4-(2H-tetrazol-5-yl)benzoate
PubChem CID23540958
Molecular FormulaC14H11N5O2
Molecular Weight281.28 g/mol
Exact Mass281.09
IUPAC Namepyridin-3-ylmethyl 4-(2H-tetrazol-5-yl)benzoate
SMILESO=C(OCc1cccnc1)c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C14H11N5O2/c20-14(21-9-10-2-1-7-15-8-10)12-5-3-11(4-6-12)13-16-18-19-17-13/h1-8H,9H2,(H,16,17,18,19)
InChIKeyOPQBBINKKMLOOQ-UHFFFAOYSA-N
XLogP1.62
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 4-(2H-tetrazol-5-yl)benzoate?
The IUPAC name of pyridin-3-ylmethyl 4-(2H-tetrazol-5-yl)benzoate (CID 23540958) is pyridin-3-ylmethyl 4-(2H-tetrazol-5-yl)benzoate.
What is the SMILES notation for pyridin-3-ylmethyl 4-(2H-tetrazol-5-yl)benzoate?
The canonical SMILES for pyridin-3-ylmethyl 4-(2H-tetrazol-5-yl)benzoate is O=C(OCc1cccnc1)c1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of pyridin-3-ylmethyl 4-(2H-tetrazol-5-yl)benzoate?
The InChIKey is OPQBBINKKMLOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2/c20-14(21-9-10-2-1-7-15-8-10)12-5-3-11(4-6-12)13-16-18-19-17-13/h1-8H,9H2,(H,16,17,18,19).
What are the key properties of pyridin-3-ylmethyl 4-(2H-tetrazol-5-yl)benzoate?
pyridin-3-ylmethyl 4-(2H-tetrazol-5-yl)benzoate has a molecular weight of 281.28 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 4-(2H-tetrazol-5-yl)benzoate is sourced from PubChem (CID 23540958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).