6-[6-(4-ethylphenyl)-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid

C16H13N5O2 — CID 129266835

IUPAC6-[6-(4-ethylphenyl)-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid
SMILESCCc1ccc(-c2nnc(-c3ccc(C(=O)O)cn3)nn2)cc1
InChIInChI=1S/C16H13N5O2/c1-2-10-3-5-11(6-4-10)14-18-20-15(21-19-14)13-8-7-12(9-17-13)16(22)23/h3-9H,2H2,1H3,(H,22,23)
InChIKeyIBFHXVXYWHAHCH-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.26
Rot. Bonds4

About 6-[6-(4-ethylphenyl)-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid

6-[6-(4-ethylphenyl)-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid (PubChem CID 129266835) has the molecular formula C16H13N5O2 and a molecular weight of 307.31 g/mol. Its IUPAC name is 6-[6-(4-ethylphenyl)-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[6-(4-ethylphenyl)-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid
PubChem CID129266835
Molecular FormulaC16H13N5O2
Molecular Weight307.31 g/mol
Exact Mass307.11
IUPAC Name6-[6-(4-ethylphenyl)-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid
SMILESCCc1ccc(-c2nnc(-c3ccc(C(=O)O)cn3)nn2)cc1
InChIInChI=1S/C16H13N5O2/c1-2-10-3-5-11(6-4-10)14-18-20-15(21-19-14)13-8-7-12(9-17-13)16(22)23/h3-9H,2H2,1H3,(H,22,23)
InChIKeyIBFHXVXYWHAHCH-UHFFFAOYSA-N
XLogP2.26
TPSA101.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(4-ethylphenyl)-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[6-(4-ethylphenyl)-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid (CID 129266835) is 6-[6-(4-ethylphenyl)-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[6-(4-ethylphenyl)-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[6-(4-ethylphenyl)-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid is CCc1ccc(-c2nnc(-c3ccc(C(=O)O)cn3)nn2)cc1.
What is the InChIKey of 6-[6-(4-ethylphenyl)-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid?
The InChIKey is IBFHXVXYWHAHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2/c1-2-10-3-5-11(6-4-10)14-18-20-15(21-19-14)13-8-7-12(9-17-13)16(22)23/h3-9H,2H2,1H3,(H,22,23).
What are the key properties of 6-[6-(4-ethylphenyl)-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid?
6-[6-(4-ethylphenyl)-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid has a molecular weight of 307.31 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(4-ethylphenyl)-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 129266835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).