1-[3,5-bis(trifluoromethyl)phenyl]-5-phenyltriazole-4-carboxylic acid

C17H9F6N3O2 — CID 2804084

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-5-phenyltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1
InChIInChI=1S/C17H9F6N3O2/c18-16(19,20)10-6-11(17(21,22)23)8-12(7-10)26-14(9-4-2-1-3-5-9)13(15(27)28)24-25-26/h1-8H,(H,27,28)
InChIKeyPSSINRKVBATWGB-UHFFFAOYSA-N
MW401.27 g/mol
LogP4.67
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-5-phenyltriazole-4-carboxylic acid

1-[3,5-bis(trifluoromethyl)phenyl]-5-phenyltriazole-4-carboxylic acid (PubChem CID 2804084) has the molecular formula C17H9F6N3O2 and a molecular weight of 401.27 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-5-phenyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-5-phenyltriazole-4-carboxylic acid
PubChem CID2804084
Molecular FormulaC17H9F6N3O2
Molecular Weight401.27 g/mol
Exact Mass401.06
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-5-phenyltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1
InChIInChI=1S/C17H9F6N3O2/c18-16(19,20)10-6-11(17(21,22)23)8-12(7-10)26-14(9-4-2-1-3-5-9)13(15(27)28)24-25-26/h1-8H,(H,27,28)
InChIKeyPSSINRKVBATWGB-UHFFFAOYSA-N
XLogP4.67
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-5-phenyltriazole-4-carboxylic acid?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-5-phenyltriazole-4-carboxylic acid (CID 2804084) is 1-[3,5-bis(trifluoromethyl)phenyl]-5-phenyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-5-phenyltriazole-4-carboxylic acid?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-5-phenyltriazole-4-carboxylic acid is O=C(O)c1nnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-5-phenyltriazole-4-carboxylic acid?
The InChIKey is PSSINRKVBATWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F6N3O2/c18-16(19,20)10-6-11(17(21,22)23)8-12(7-10)26-14(9-4-2-1-3-5-9)13(15(27)28)24-25-26/h1-8H,(H,27,28).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-5-phenyltriazole-4-carboxylic acid?
1-[3,5-bis(trifluoromethyl)phenyl]-5-phenyltriazole-4-carboxylic acid has a molecular weight of 401.27 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-5-phenyltriazole-4-carboxylic acid is sourced from PubChem (CID 2804084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).