1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine

C23H17ClFN5 — CID 164611054

IUPAC1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine
SMILESCc1nc2ccc(NCc3ccc(F)cc3)cc2n2c(-c3ccccc3Cl)nnc12
InChIInChI=1S/C23H17ClFN5/c1-14-22-28-29-23(18-4-2-3-5-19(18)24)30(22)21-12-17(10-11-20(21)27-14)26-13-15-6-8-16(25)9-7-15/h2-12,26H,13H2,1H3
InChIKeyCWVPKDGDBOTGNV-UHFFFAOYSA-N
MW417.88 g/mol
LogP5.66
Rot. Bonds4

About 1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine

1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine (PubChem CID 164611054) has the molecular formula C23H17ClFN5 and a molecular weight of 417.88 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine
PubChem CID164611054
Molecular FormulaC23H17ClFN5
Molecular Weight417.88 g/mol
Exact Mass417.12
IUPAC Name1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine
SMILESCc1nc2ccc(NCc3ccc(F)cc3)cc2n2c(-c3ccccc3Cl)nnc12
InChIInChI=1S/C23H17ClFN5/c1-14-22-28-29-23(18-4-2-3-5-19(18)24)30(22)21-12-17(10-11-20(21)27-14)26-13-15-6-8-16(25)9-7-15/h2-12,26H,13H2,1H3
InChIKeyCWVPKDGDBOTGNV-UHFFFAOYSA-N
XLogP5.66
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.88
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-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 1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine?
The IUPAC name of 1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine (CID 164611054) is 1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine.
What is the SMILES notation for 1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine?
The canonical SMILES for 1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine is Cc1nc2ccc(NCc3ccc(F)cc3)cc2n2c(-c3ccccc3Cl)nnc12.
What is the InChIKey of 1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine?
The InChIKey is CWVPKDGDBOTGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN5/c1-14-22-28-29-23(18-4-2-3-5-19(18)24)30(22)21-12-17(10-11-20(21)27-14)26-13-15-6-8-16(25)9-7-15/h2-12,26H,13H2,1H3.
What are the key properties of 1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine?
1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine has a molecular weight of 417.88 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-8-amine is sourced from PubChem (CID 164611054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).