3-N-[3-chloro-5-(1,1-difluorobut-2-enyl)-4-[4-(pyrrolidin-2-ylmethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine

C23H25ClF2N6O — CID 123648521

IUPAC3-N-[3-chloro-5-(1,1-difluorobut-2-enyl)-4-[4-(pyrrolidin-2-ylmethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCC=CC(F)(F)c1cc(Nc2n[nH]c(N)n2)cc(Cl)c1-c1ccc(OCC2CCCN2)cc1
InChIInChI=1S/C23H25ClF2N6O/c1-2-9-23(25,26)18-11-16(29-22-30-21(27)31-32-22)12-19(24)20(18)14-5-7-17(8-6-14)33-13-15-4-3-10-28-15/h2,5-9,11-12,15,28H,3-4,10,13H2,1H3,(H4,27,29,30,31,32)
InChIKeySOSXEMTZBJRZKQ-UHFFFAOYSA-N
MW474.94 g/mol
LogP5.25
Rot. Bonds8

About 3-N-[3-chloro-5-(1,1-difluorobut-2-enyl)-4-[4-(pyrrolidin-2-ylmethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine

3-N-[3-chloro-5-(1,1-difluorobut-2-enyl)-4-[4-(pyrrolidin-2-ylmethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 123648521) has the molecular formula C23H25ClF2N6O and a molecular weight of 474.94 g/mol. Its IUPAC name is 3-N-[3-chloro-5-(1,1-difluorobut-2-enyl)-4-[4-(pyrrolidin-2-ylmethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-chloro-5-(1,1-difluorobut-2-enyl)-4-[4-(pyrrolidin-2-ylmethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID123648521
Molecular FormulaC23H25ClF2N6O
Molecular Weight474.94 g/mol
Exact Mass474.17
IUPAC Name3-N-[3-chloro-5-(1,1-difluorobut-2-enyl)-4-[4-(pyrrolidin-2-ylmethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCC=CC(F)(F)c1cc(Nc2n[nH]c(N)n2)cc(Cl)c1-c1ccc(OCC2CCCN2)cc1
InChIInChI=1S/C23H25ClF2N6O/c1-2-9-23(25,26)18-11-16(29-22-30-21(27)31-32-22)12-19(24)20(18)14-5-7-17(8-6-14)33-13-15-4-3-10-28-15/h2,5-9,11-12,15,28H,3-4,10,13H2,1H3,(H4,27,29,30,31,32)
InChIKeySOSXEMTZBJRZKQ-UHFFFAOYSA-N
XLogP5.25
TPSA100.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.94
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-N-[3-chloro-5-(1,1-difluorobut-2-enyl)-4-[4-(pyrrolidin-2-ylmethoxy)phenyl]phenyl]-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 3-N-[3-chloro-5-(1,1-difluorobut-2-enyl)-4-[4-(pyrrolidin-2-ylmethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-chloro-5-(1,1-difluorobut-2-enyl)-4-[4-(pyrrolidin-2-ylmethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 123648521) is 3-N-[3-chloro-5-(1,1-difluorobut-2-enyl)-4-[4-(pyrrolidin-2-ylmethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-chloro-5-(1,1-difluorobut-2-enyl)-4-[4-(pyrrolidin-2-ylmethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-chloro-5-(1,1-difluorobut-2-enyl)-4-[4-(pyrrolidin-2-ylmethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine is CC=CC(F)(F)c1cc(Nc2n[nH]c(N)n2)cc(Cl)c1-c1ccc(OCC2CCCN2)cc1.
What is the InChIKey of 3-N-[3-chloro-5-(1,1-difluorobut-2-enyl)-4-[4-(pyrrolidin-2-ylmethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is SOSXEMTZBJRZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2N6O/c1-2-9-23(25,26)18-11-16(29-22-30-21(27)31-32-22)12-19(24)20(18)14-5-7-17(8-6-14)33-13-15-4-3-10-28-15/h2,5-9,11-12,15,28H,3-4,10,13H2,1H3,(H4,27,29,30,31,32).
What are the key properties of 3-N-[3-chloro-5-(1,1-difluorobut-2-enyl)-4-[4-(pyrrolidin-2-ylmethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-chloro-5-(1,1-difluorobut-2-enyl)-4-[4-(pyrrolidin-2-ylmethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 474.94 g/mol, XLogP of 5.25, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-chloro-5-(1,1-difluorobut-2-enyl)-4-[4-(pyrrolidin-2-ylmethoxy)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 123648521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).