5-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-quinoxalin-2-yl-1H-1,2,4-triazole-3,5-diamine

C22H25FN8O — CID 143719187

IUPAC5-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-quinoxalin-2-yl-1H-1,2,4-triazole-3,5-diamine
SMILESNC1=NC(N)(c2ccc(OCCN3CCCC3)c(F)c2)NN1c1cnc2ccccc2n1
InChIInChI=1S/C22H25FN8O/c23-16-13-15(7-8-19(16)32-12-11-30-9-3-4-10-30)22(25)28-21(24)31(29-22)20-14-26-17-5-1-2-6-18(17)27-20/h1-2,5-8,13-14,29H,3-4,9-12,25H2,(H2,24,28)
InChIKeyUVHNNZYBDOVABP-UHFFFAOYSA-N
MW436.50 g/mol
LogP1.65
Rot. Bonds6

About 5-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-quinoxalin-2-yl-1H-1,2,4-triazole-3,5-diamine

5-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-quinoxalin-2-yl-1H-1,2,4-triazole-3,5-diamine (PubChem CID 143719187) has the molecular formula C22H25FN8O and a molecular weight of 436.50 g/mol. Its IUPAC name is 5-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-quinoxalin-2-yl-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name5-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-quinoxalin-2-yl-1H-1,2,4-triazole-3,5-diamine
PubChem CID143719187
Molecular FormulaC22H25FN8O
Molecular Weight436.50 g/mol
Exact Mass436.21
IUPAC Name5-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-quinoxalin-2-yl-1H-1,2,4-triazole-3,5-diamine
SMILESNC1=NC(N)(c2ccc(OCCN3CCCC3)c(F)c2)NN1c1cnc2ccccc2n1
InChIInChI=1S/C22H25FN8O/c23-16-13-15(7-8-19(16)32-12-11-30-9-3-4-10-30)22(25)28-21(24)31(29-22)20-14-26-17-5-1-2-6-18(17)27-20/h1-2,5-8,13-14,29H,3-4,9-12,25H2,(H2,24,28)
InChIKeyUVHNNZYBDOVABP-UHFFFAOYSA-N
XLogP1.65
TPSA117.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-quinoxalin-2-yl-1H-1,2,4-triazole-3,5-diamine 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 5-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-quinoxalin-2-yl-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 5-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-quinoxalin-2-yl-1H-1,2,4-triazole-3,5-diamine (CID 143719187) is 5-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-quinoxalin-2-yl-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 5-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-quinoxalin-2-yl-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 5-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-quinoxalin-2-yl-1H-1,2,4-triazole-3,5-diamine is NC1=NC(N)(c2ccc(OCCN3CCCC3)c(F)c2)NN1c1cnc2ccccc2n1.
What is the InChIKey of 5-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-quinoxalin-2-yl-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is UVHNNZYBDOVABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8O/c23-16-13-15(7-8-19(16)32-12-11-30-9-3-4-10-30)22(25)28-21(24)31(29-22)20-14-26-17-5-1-2-6-18(17)27-20/h1-2,5-8,13-14,29H,3-4,9-12,25H2,(H2,24,28).
What are the key properties of 5-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-quinoxalin-2-yl-1H-1,2,4-triazole-3,5-diamine?
5-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-quinoxalin-2-yl-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 436.50 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-quinoxalin-2-yl-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 143719187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).