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

C16H10F3N5O2 — CID 59153757

IUPAC6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid
SMILESCc1cc(-c2nnc(-c3ccc(C(=O)O)cn3)nn2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H10F3N5O2/c1-8-4-10(6-11(5-8)16(17,18)19)13-21-23-14(24-22-13)12-3-2-9(7-20-12)15(25)26/h2-7H,1H3,(H,25,26)
InChIKeyFMUQPVJHWVFLGZ-UHFFFAOYSA-N
MW361.28 g/mol
LogP3.02
Rot. Bonds3

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

6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid (PubChem CID 59153757) has the molecular formula C16H10F3N5O2 and a molecular weight of 361.28 g/mol. Its IUPAC name is 6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid
PubChem CID59153757
Molecular FormulaC16H10F3N5O2
Molecular Weight361.28 g/mol
Exact Mass361.08
IUPAC Name6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid
SMILESCc1cc(-c2nnc(-c3ccc(C(=O)O)cn3)nn2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H10F3N5O2/c1-8-4-10(6-11(5-8)16(17,18)19)13-21-23-14(24-22-13)12-3-2-9(7-20-12)15(25)26/h2-7H,1H3,(H,25,26)
InChIKeyFMUQPVJHWVFLGZ-UHFFFAOYSA-N
XLogP3.02
TPSA101.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid (CID 59153757) is 6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid is Cc1cc(-c2nnc(-c3ccc(C(=O)O)cn3)nn2)cc(C(F)(F)F)c1.
What is the InChIKey of 6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid?
The InChIKey is FMUQPVJHWVFLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N5O2/c1-8-4-10(6-11(5-8)16(17,18)19)13-21-23-14(24-22-13)12-3-2-9(7-20-12)15(25)26/h2-7H,1H3,(H,25,26).
What are the key properties of 6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid?
6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid has a molecular weight of 361.28 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59153757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).