5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid

C16H11F3N4O2 — CID 53366342

IUPAC5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2cccc(C(F)(F)F)c2)c1-c1ccccn1
InChIInChI=1S/C16H11F3N4O2/c17-16(18,19)11-5-3-4-10(8-11)9-23-14(12-6-1-2-7-20-12)13(15(24)25)21-22-23/h1-8H,9H2,(H,24,25)
InChIKeyZAVYIPNFALUXPZ-UHFFFAOYSA-N
MW348.28 g/mol
LogP3.11
Rot. Bonds4

About 5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid

5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid (PubChem CID 53366342) has the molecular formula C16H11F3N4O2 and a molecular weight of 348.28 g/mol. Its IUPAC name is 5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid
PubChem CID53366342
Molecular FormulaC16H11F3N4O2
Molecular Weight348.28 g/mol
Exact Mass348.08
IUPAC Name5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2cccc(C(F)(F)F)c2)c1-c1ccccn1
InChIInChI=1S/C16H11F3N4O2/c17-16(18,19)11-5-3-4-10(8-11)9-23-14(12-6-1-2-7-20-12)13(15(24)25)21-22-23/h1-8H,9H2,(H,24,25)
InChIKeyZAVYIPNFALUXPZ-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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Related Compounds

1-[(4-bromophenyl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 56769009
1-(furan-2-ylmethyl)-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644188
1-[(5-methyl-1,3-oxazol-4-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644240
1-benzyl-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 66849727
1-[(3-chlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 56769041
1-(2-hydroxy-3-methoxypropyl)-5-pyridin-2-yltriazole-4-carboxylic acid
CID 102644192
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(dimethylamino)triazole-4-carboxylic acid
CID 87892708
1-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 73087412
2-[1-[[3-(trifluoromethyl)phenyl]methyl]tetrazol-5-yl]sulfanylacetic acid
CID 29070293
1-[(5-methyloxolan-2-yl)methyl]-5-pyridin-2-yltriazole-4-carboxylic acid
CID 103137783
4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
CID 108692452
1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 86277033

Frequently Asked Questions

What is the IUPAC name of 5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid (CID 53366342) is 5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid is O=C(O)c1nnn(Cc2cccc(C(F)(F)F)c2)c1-c1ccccn1.
What is the InChIKey of 5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid?
The InChIKey is ZAVYIPNFALUXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O2/c17-16(18,19)11-5-3-4-10(8-11)9-23-14(12-6-1-2-7-20-12)13(15(24)25)21-22-23/h1-8H,9H2,(H,24,25).
What are the key properties of 5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid?
5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic 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 5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 53366342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).