3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-fluoroquinoline-4-carboxylic acid

C19H12ClFN4O2 — CID 155814005

IUPAC3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-fluoroquinoline-4-carboxylic acid
SMILESCc1c(-c2cnc3ccc(F)cc3c2C(=O)O)nnn1-c1ccc(Cl)cc1
InChIInChI=1S/C19H12ClFN4O2/c1-10-18(23-24-25(10)13-5-2-11(20)3-6-13)15-9-22-16-7-4-12(21)8-14(16)17(15)19(26)27/h2-9H,1H3,(H,26,27)
InChIKeyNKNSVMYKSJGSDB-UHFFFAOYSA-N
MW382.78 g/mol
LogP4.28
Rot. Bonds3

About 3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-fluoroquinoline-4-carboxylic acid

3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-fluoroquinoline-4-carboxylic acid (PubChem CID 155814005) has the molecular formula C19H12ClFN4O2 and a molecular weight of 382.78 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-fluoroquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-fluoroquinoline-4-carboxylic acid
PubChem CID155814005
Molecular FormulaC19H12ClFN4O2
Molecular Weight382.78 g/mol
Exact Mass382.06
IUPAC Name3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-fluoroquinoline-4-carboxylic acid
SMILESCc1c(-c2cnc3ccc(F)cc3c2C(=O)O)nnn1-c1ccc(Cl)cc1
InChIInChI=1S/C19H12ClFN4O2/c1-10-18(23-24-25(10)13-5-2-11(20)3-6-13)15-9-22-16-7-4-12(21)8-14(16)17(15)19(26)27/h2-9H,1H3,(H,26,27)
InChIKeyNKNSVMYKSJGSDB-UHFFFAOYSA-N
XLogP4.28
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.78
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-fluoroquinoline-4-carboxylic acid?
The IUPAC name of 3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-fluoroquinoline-4-carboxylic acid (CID 155814005) is 3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-fluoroquinoline-4-carboxylic acid.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-fluoroquinoline-4-carboxylic acid?
The canonical SMILES for 3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-fluoroquinoline-4-carboxylic acid is Cc1c(-c2cnc3ccc(F)cc3c2C(=O)O)nnn1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-fluoroquinoline-4-carboxylic acid?
The InChIKey is NKNSVMYKSJGSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN4O2/c1-10-18(23-24-25(10)13-5-2-11(20)3-6-13)15-9-22-16-7-4-12(21)8-14(16)17(15)19(26)27/h2-9H,1H3,(H,26,27).
What are the key properties of 3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-fluoroquinoline-4-carboxylic acid?
3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-fluoroquinoline-4-carboxylic acid has a molecular weight of 382.78 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]-6-fluoroquinoline-4-carboxylic acid is sourced from PubChem (CID 155814005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).