1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)triazole-4-carboxylic acid

C18H10ClF6N3O2 — CID 86606531

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1Cl
InChIInChI=1S/C18H10ClF6N3O2/c19-13-4-2-1-3-12(13)15-14(16(29)30)26-27-28(15)8-9-5-10(17(20,21)22)7-11(6-9)18(23,24)25/h1-7H,8H2,(H,29,30)
InChIKeySZLBCWPIBONWHT-UHFFFAOYSA-N
MW449.74 g/mol
LogP5.38
Rot. Bonds4

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)triazole-4-carboxylic acid

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)triazole-4-carboxylic acid (PubChem CID 86606531) has the molecular formula C18H10ClF6N3O2 and a molecular weight of 449.74 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)triazole-4-carboxylic acid
PubChem CID86606531
Molecular FormulaC18H10ClF6N3O2
Molecular Weight449.74 g/mol
Exact Mass449.04
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1Cl
InChIInChI=1S/C18H10ClF6N3O2/c19-13-4-2-1-3-12(13)15-14(16(29)30)26-27-28(15)8-9-5-10(17(20,21)22)7-11(6-9)18(23,24)25/h1-7H,8H2,(H,29,30)
InChIKeySZLBCWPIBONWHT-UHFFFAOYSA-N
XLogP5.38
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.74
LogP ≤ 55.38
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]methyl]-5-(2-chlorophenyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)triazole-4-carboxylic acid (CID 86606531) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)triazole-4-carboxylic acid is O=C(O)c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccccc1Cl.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)triazole-4-carboxylic acid?
The InChIKey is SZLBCWPIBONWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF6N3O2/c19-13-4-2-1-3-12(13)15-14(16(29)30)26-27-28(15)8-9-5-10(17(20,21)22)7-11(6-9)18(23,24)25/h1-7H,8H2,(H,29,30).
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)triazole-4-carboxylic acid?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)triazole-4-carboxylic acid has a molecular weight of 449.74 g/mol, XLogP of 5.38, 4 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]methyl]-5-(2-chlorophenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 86606531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).