2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetic acid

C16H11F3N4O2 — CID 138707815

IUPAC2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2ccncc2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F3N4O2/c17-16(18,19)12-3-1-11(2-4-12)15-14(10-5-7-20-8-6-10)21-22-23(15)9-13(24)25/h1-8H,9H2,(H,24,25)
InChIKeyDJFKAMJHEXUGJD-UHFFFAOYSA-N
MW348.28 g/mol
LogP3.11
Rot. Bonds4

About 2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetic acid

2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetic acid (PubChem CID 138707815) has the molecular formula C16H11F3N4O2 and a molecular weight of 348.28 g/mol. Its IUPAC name is 2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetic acid
PubChem CID138707815
Molecular FormulaC16H11F3N4O2
Molecular Weight348.28 g/mol
Exact Mass348.08
IUPAC Name2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetic acid
SMILESO=C(O)Cn1nnc(-c2ccncc2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F3N4O2/c17-16(18,19)12-3-1-11(2-4-12)15-14(10-5-7-20-8-6-10)21-22-23(15)9-13(24)25/h1-8H,9H2,(H,24,25)
InChIKeyDJFKAMJHEXUGJD-UHFFFAOYSA-N
XLogP3.11
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetic acid (CID 138707815) is 2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetic acid is O=C(O)Cn1nnc(-c2ccncc2)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetic acid?
The InChIKey is DJFKAMJHEXUGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O2/c17-16(18,19)12-3-1-11(2-4-12)15-14(10-5-7-20-8-6-10)21-22-23(15)9-13(24)25/h1-8H,9H2,(H,24,25).
What are the key properties of 2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetic acid?
2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetic acid has a molecular weight of 348.28 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 138707815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).