3-(3-chlorophenyl)-5-[(5-fluoroquinolin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine

C18H13ClFN5S — CID 78865754

IUPAC3-(3-chlorophenyl)-5-[(5-fluoroquinolin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccc(F)c3cccnc23)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C18H13ClFN5S/c19-13-4-1-3-11(9-13)17-23-24-18(25(17)21)26-10-12-6-7-15(20)14-5-2-8-22-16(12)14/h1-9H,10,21H2
InChIKeyOOXPXKPSTOQVJZ-UHFFFAOYSA-N
MW385.86 g/mol
LogP4.29
Rot. Bonds4

About 3-(3-chlorophenyl)-5-[(5-fluoroquinolin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine

3-(3-chlorophenyl)-5-[(5-fluoroquinolin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 78865754) has the molecular formula C18H13ClFN5S and a molecular weight of 385.86 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-[(5-fluoroquinolin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-[(5-fluoroquinolin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID78865754
Molecular FormulaC18H13ClFN5S
Molecular Weight385.86 g/mol
Exact Mass385.06
IUPAC Name3-(3-chlorophenyl)-5-[(5-fluoroquinolin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccc(F)c3cccnc23)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C18H13ClFN5S/c19-13-4-1-3-11(9-13)17-23-24-18(25(17)21)26-10-12-6-7-15(20)14-5-2-8-22-16(12)14/h1-9H,10,21H2
InChIKeyOOXPXKPSTOQVJZ-UHFFFAOYSA-N
XLogP4.29
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3-chlorophenyl)-5-[(5-fluoroquinolin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-[(5-fluoroquinolin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(3-chlorophenyl)-5-[(5-fluoroquinolin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 78865754) is 3-(3-chlorophenyl)-5-[(5-fluoroquinolin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(3-chlorophenyl)-5-[(5-fluoroquinolin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(3-chlorophenyl)-5-[(5-fluoroquinolin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine is Nn1c(SCc2ccc(F)c3cccnc23)nnc1-c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-5-[(5-fluoroquinolin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is OOXPXKPSTOQVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN5S/c19-13-4-1-3-11(9-13)17-23-24-18(25(17)21)26-10-12-6-7-15(20)14-5-2-8-22-16(12)14/h1-9H,10,21H2.
What are the key properties of 3-(3-chlorophenyl)-5-[(5-fluoroquinolin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-(3-chlorophenyl)-5-[(5-fluoroquinolin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 385.86 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-[(5-fluoroquinolin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 78865754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).