3-[4-[2-(trifluoromethoxy)phenyl]phenyl]triazole-4-carboxylic acid

C16H10F3N3O3 — CID 175378379

IUPAC3-[4-[2-(trifluoromethoxy)phenyl]phenyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cnnn1-c1ccc(-c2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C16H10F3N3O3/c17-16(18,19)25-14-4-2-1-3-12(14)10-5-7-11(8-6-10)22-13(15(23)24)9-20-21-22/h1-9H,(H,23,24)
InChIKeyNTNBUKBPZFKTNB-UHFFFAOYSA-N
MW349.27 g/mol
LogP3.53
Rot. Bonds4

About 3-[4-[2-(trifluoromethoxy)phenyl]phenyl]triazole-4-carboxylic acid

3-[4-[2-(trifluoromethoxy)phenyl]phenyl]triazole-4-carboxylic acid (PubChem CID 175378379) has the molecular formula C16H10F3N3O3 and a molecular weight of 349.27 g/mol. Its IUPAC name is 3-[4-[2-(trifluoromethoxy)phenyl]phenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-[2-(trifluoromethoxy)phenyl]phenyl]triazole-4-carboxylic acid
PubChem CID175378379
Molecular FormulaC16H10F3N3O3
Molecular Weight349.27 g/mol
Exact Mass349.07
IUPAC Name3-[4-[2-(trifluoromethoxy)phenyl]phenyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cnnn1-c1ccc(-c2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C16H10F3N3O3/c17-16(18,19)25-14-4-2-1-3-12(14)10-5-7-11(8-6-10)22-13(15(23)24)9-20-21-22/h1-9H,(H,23,24)
InChIKeyNTNBUKBPZFKTNB-UHFFFAOYSA-N
XLogP3.53
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-2-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-3-carboxylic acid
CID 11360434
3-[4-[2-(1,3-thiazol-2-yl)phenyl]phenyl]triazole-4-carboxylic acid
CID 175293504
5-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzoic acid
CID 118831979
3-[4-(2,2,2-trifluoroethoxy)phenyl]triazole-4-carboxylic acid
CID 43671594
4-[2-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid
CID 134627368
1-methyl-5-[2-(trifluoromethoxy)phenyl]indole-3-carboxylic acid
CID 172654697
2-methoxy-5-[2-(trifluoromethoxy)phenyl]benzoic acid
CID 134628353
6-fluoro-5-[2-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid
CID 133089211
2-methoxy-5-[2-(trifluoromethoxy)phenyl]pyridine-3-carboxylic acid
CID 134620786
1-(trifluoromethoxy)-2-[4-(trifluoromethoxy)phenyl]benzene
CID 90959680
4-[2-(trifluoromethoxy)phenyl]aniline
CID 16768545
1-bromo-4-[2-(trifluoromethoxy)phenyl]benzene
CID 123878641

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(trifluoromethoxy)phenyl]phenyl]triazole-4-carboxylic acid?
The IUPAC name of 3-[4-[2-(trifluoromethoxy)phenyl]phenyl]triazole-4-carboxylic acid (CID 175378379) is 3-[4-[2-(trifluoromethoxy)phenyl]phenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 3-[4-[2-(trifluoromethoxy)phenyl]phenyl]triazole-4-carboxylic acid?
The canonical SMILES for 3-[4-[2-(trifluoromethoxy)phenyl]phenyl]triazole-4-carboxylic acid is O=C(O)c1cnnn1-c1ccc(-c2ccccc2OC(F)(F)F)cc1.
What is the InChIKey of 3-[4-[2-(trifluoromethoxy)phenyl]phenyl]triazole-4-carboxylic acid?
The InChIKey is NTNBUKBPZFKTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O3/c17-16(18,19)25-14-4-2-1-3-12(14)10-5-7-11(8-6-10)22-13(15(23)24)9-20-21-22/h1-9H,(H,23,24).
What are the key properties of 3-[4-[2-(trifluoromethoxy)phenyl]phenyl]triazole-4-carboxylic acid?
3-[4-[2-(trifluoromethoxy)phenyl]phenyl]triazole-4-carboxylic acid has a molecular weight of 349.27 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(trifluoromethoxy)phenyl]phenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 175378379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).