3-[5-(1-fluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid

C16H14FN5O2 — CID 90334419

IUPAC3-[5-(1-fluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid
SMILESCc1ccc(-c2cc(C(=O)O)cc(-n3nnnc3C(C)F)c2)nc1
InChIInChI=1S/C16H14FN5O2/c1-9-3-4-14(18-8-9)11-5-12(16(23)24)7-13(6-11)22-15(10(2)17)19-20-21-22/h3-8,10H,1-2H3,(H,23,24)
InChIKeyQKINWEHXQWZWCQ-UHFFFAOYSA-N
MW327.32 g/mol
LogP2.76
Rot. Bonds4

About 3-[5-(1-fluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid

3-[5-(1-fluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid (PubChem CID 90334419) has the molecular formula C16H14FN5O2 and a molecular weight of 327.32 g/mol. Its IUPAC name is 3-[5-(1-fluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid.

Molecular Properties

Compound Name3-[5-(1-fluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid
PubChem CID90334419
Molecular FormulaC16H14FN5O2
Molecular Weight327.32 g/mol
Exact Mass327.11
IUPAC Name3-[5-(1-fluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid
SMILESCc1ccc(-c2cc(C(=O)O)cc(-n3nnnc3C(C)F)c2)nc1
InChIInChI=1S/C16H14FN5O2/c1-9-3-4-14(18-8-9)11-5-12(16(23)24)7-13(6-11)22-15(10(2)17)19-20-21-22/h3-8,10H,1-2H3,(H,23,24)
InChIKeyQKINWEHXQWZWCQ-UHFFFAOYSA-N
XLogP2.76
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-fluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid?
The IUPAC name of 3-[5-(1-fluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid (CID 90334419) is 3-[5-(1-fluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid.
What is the SMILES notation for 3-[5-(1-fluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid?
The canonical SMILES for 3-[5-(1-fluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid is Cc1ccc(-c2cc(C(=O)O)cc(-n3nnnc3C(C)F)c2)nc1.
What is the InChIKey of 3-[5-(1-fluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid?
The InChIKey is QKINWEHXQWZWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O2/c1-9-3-4-14(18-8-9)11-5-12(16(23)24)7-13(6-11)22-15(10(2)17)19-20-21-22/h3-8,10H,1-2H3,(H,23,24).
What are the key properties of 3-[5-(1-fluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid?
3-[5-(1-fluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid has a molecular weight of 327.32 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-fluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid is sourced from PubChem (CID 90334419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).