1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

C14H8ClF3N4O2 — CID 134178691

IUPAC1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc3ncc(Cl)cc3c2)c1C(F)(F)F
InChIInChI=1S/C14H8ClF3N4O2/c15-9-4-8-3-7(1-2-10(8)19-5-9)6-22-12(14(16,17)18)11(13(23)24)20-21-22/h1-5H,6H2,(H,23,24)
InChIKeyCRDWGCVMRIAPGZ-UHFFFAOYSA-N
MW356.69 g/mol
LogP3.24
Rot. Bonds3

About 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid

1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 134178691) has the molecular formula C14H8ClF3N4O2 and a molecular weight of 356.69 g/mol. Its IUPAC name is 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID134178691
Molecular FormulaC14H8ClF3N4O2
Molecular Weight356.69 g/mol
Exact Mass356.03
IUPAC Name1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(Cc2ccc3ncc(Cl)cc3c2)c1C(F)(F)F
InChIInChI=1S/C14H8ClF3N4O2/c15-9-4-8-3-7(1-2-10(8)19-5-9)6-22-12(14(16,17)18)11(13(23)24)20-21-22/h1-5H,6H2,(H,23,24)
InChIKeyCRDWGCVMRIAPGZ-UHFFFAOYSA-N
XLogP3.24
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.69
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 134178691) is 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(Cc2ccc3ncc(Cl)cc3c2)c1C(F)(F)F.
What is the InChIKey of 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is CRDWGCVMRIAPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3N4O2/c15-9-4-8-3-7(1-2-10(8)19-5-9)6-22-12(14(16,17)18)11(13(23)24)20-21-22/h1-5H,6H2,(H,23,24).
What are the key properties of 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 356.69 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloroquinolin-6-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 134178691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).