3-(2H-tetrazol-5-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]benzoic acid

C14H8F3N5O2 — CID 68731011

IUPAC3-(2H-tetrazol-5-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C(F)(F)F)cn2)cc(-c2nn[nH]n2)c1
InChIInChI=1S/C14H8F3N5O2/c15-14(16,17)10-1-2-11(18-6-10)7-3-8(12-19-21-22-20-12)5-9(4-7)13(23)24/h1-6H,(H,23,24)(H,19,20,21,22)
InChIKeyYIGSEUNMTYMYDH-UHFFFAOYSA-N
MW335.25 g/mol
LogP2.65
Rot. Bonds3

About 3-(2H-tetrazol-5-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]benzoic acid

3-(2H-tetrazol-5-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]benzoic acid (PubChem CID 68731011) has the molecular formula C14H8F3N5O2 and a molecular weight of 335.25 g/mol. Its IUPAC name is 3-(2H-tetrazol-5-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-(2H-tetrazol-5-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]benzoic acid
PubChem CID68731011
Molecular FormulaC14H8F3N5O2
Molecular Weight335.25 g/mol
Exact Mass335.06
IUPAC Name3-(2H-tetrazol-5-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]benzoic acid
SMILESO=C(O)c1cc(-c2ccc(C(F)(F)F)cn2)cc(-c2nn[nH]n2)c1
InChIInChI=1S/C14H8F3N5O2/c15-14(16,17)10-1-2-11(18-6-10)7-3-8(12-19-21-22-20-12)5-9(4-7)13(23)24/h1-6H,(H,23,24)(H,19,20,21,22)
InChIKeyYIGSEUNMTYMYDH-UHFFFAOYSA-N
XLogP2.65
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2H-tetrazol-5-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]benzoic acid?
The IUPAC name of 3-(2H-tetrazol-5-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]benzoic acid (CID 68731011) is 3-(2H-tetrazol-5-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]benzoic acid.
What is the SMILES notation for 3-(2H-tetrazol-5-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]benzoic acid?
The canonical SMILES for 3-(2H-tetrazol-5-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]benzoic acid is O=C(O)c1cc(-c2ccc(C(F)(F)F)cn2)cc(-c2nn[nH]n2)c1.
What is the InChIKey of 3-(2H-tetrazol-5-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]benzoic acid?
The InChIKey is YIGSEUNMTYMYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N5O2/c15-14(16,17)10-1-2-11(18-6-10)7-3-8(12-19-21-22-20-12)5-9(4-7)13(23)24/h1-6H,(H,23,24)(H,19,20,21,22).
What are the key properties of 3-(2H-tetrazol-5-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]benzoic acid?
3-(2H-tetrazol-5-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]benzoic acid has a molecular weight of 335.25 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-tetrazol-5-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]benzoic acid is sourced from PubChem (CID 68731011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).