methyl 4-[(5-pyridin-4-yltetrazol-2-yl)methyl]benzoate

C15H13N5O2 — CID 5306687

IUPACmethyl 4-[(5-pyridin-4-yltetrazol-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nnc(-c3ccncc3)n2)cc1
InChIInChI=1S/C15H13N5O2/c1-22-15(21)13-4-2-11(3-5-13)10-20-18-14(17-19-20)12-6-8-16-9-7-12/h2-9H,10H2,1H3
InChIKeyJDLHDSWIWXQHHX-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.57
Rot. Bonds4

About methyl 4-[(5-pyridin-4-yltetrazol-2-yl)methyl]benzoate

methyl 4-[(5-pyridin-4-yltetrazol-2-yl)methyl]benzoate (PubChem CID 5306687) has the molecular formula C15H13N5O2 and a molecular weight of 295.30 g/mol. Its IUPAC name is methyl 4-[(5-pyridin-4-yltetrazol-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-pyridin-4-yltetrazol-2-yl)methyl]benzoate
PubChem CID5306687
Molecular FormulaC15H13N5O2
Molecular Weight295.30 g/mol
Exact Mass295.11
IUPAC Namemethyl 4-[(5-pyridin-4-yltetrazol-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nnc(-c3ccncc3)n2)cc1
InChIInChI=1S/C15H13N5O2/c1-22-15(21)13-4-2-11(3-5-13)10-20-18-14(17-19-20)12-6-8-16-9-7-12/h2-9H,10H2,1H3
InChIKeyJDLHDSWIWXQHHX-UHFFFAOYSA-N
XLogP1.57
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-pyridin-4-yltetrazol-2-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(5-pyridin-4-yltetrazol-2-yl)methyl]benzoate (CID 5306687) is methyl 4-[(5-pyridin-4-yltetrazol-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(5-pyridin-4-yltetrazol-2-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(5-pyridin-4-yltetrazol-2-yl)methyl]benzoate is COC(=O)c1ccc(Cn2nnc(-c3ccncc3)n2)cc1.
What is the InChIKey of methyl 4-[(5-pyridin-4-yltetrazol-2-yl)methyl]benzoate?
The InChIKey is JDLHDSWIWXQHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2/c1-22-15(21)13-4-2-11(3-5-13)10-20-18-14(17-19-20)12-6-8-16-9-7-12/h2-9H,10H2,1H3.
What are the key properties of methyl 4-[(5-pyridin-4-yltetrazol-2-yl)methyl]benzoate?
methyl 4-[(5-pyridin-4-yltetrazol-2-yl)methyl]benzoate has a molecular weight of 295.30 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-pyridin-4-yltetrazol-2-yl)methyl]benzoate is sourced from PubChem (CID 5306687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).