N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylpropan-1-amine

C22H21F3N6O2S — CID 135231676

IUPACN-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylpropan-1-amine
SMILESCCCNSc1cccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)nc2C)c1
InChIInChI=1S/C22H21F3N6O2S/c1-3-11-26-34-18-6-4-5-15(12-18)13-31-14(2)27-20(29-31)21-28-19(30-33-21)16-7-9-17(10-8-16)32-22(23,24)25/h4-10,12,26H,3,11,13H2,1-2H3
InChIKeyCHRQAQOHZKGHMH-UHFFFAOYSA-N
MW490.51 g/mol
LogP5.26
Rot. Bonds9

About N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylpropan-1-amine

N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylpropan-1-amine (PubChem CID 135231676) has the molecular formula C22H21F3N6O2S and a molecular weight of 490.51 g/mol. Its IUPAC name is N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylpropan-1-amine
PubChem CID135231676
Molecular FormulaC22H21F3N6O2S
Molecular Weight490.51 g/mol
Exact Mass490.14
IUPAC NameN-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylpropan-1-amine
SMILESCCCNSc1cccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)nc2C)c1
InChIInChI=1S/C22H21F3N6O2S/c1-3-11-26-34-18-6-4-5-15(12-18)13-31-14(2)27-20(29-31)21-28-19(30-33-21)16-7-9-17(10-8-16)32-22(23,24)25/h4-10,12,26H,3,11,13H2,1-2H3
InChIKeyCHRQAQOHZKGHMH-UHFFFAOYSA-N
XLogP5.26
TPSA90.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.51
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylpropan-1-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 N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylpropan-1-amine?
The IUPAC name of N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylpropan-1-amine (CID 135231676) is N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylpropan-1-amine.
What is the SMILES notation for N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylpropan-1-amine?
The canonical SMILES for N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylpropan-1-amine is CCCNSc1cccc(Cn2nc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)nc2C)c1.
What is the InChIKey of N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylpropan-1-amine?
The InChIKey is CHRQAQOHZKGHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2S/c1-3-11-26-34-18-6-4-5-15(12-18)13-31-14(2)27-20(29-31)21-28-19(30-33-21)16-7-9-17(10-8-16)32-22(23,24)25/h4-10,12,26H,3,11,13H2,1-2H3.
What are the key properties of N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylpropan-1-amine?
N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylpropan-1-amine has a molecular weight of 490.51 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]sulfanylpropan-1-amine is sourced from PubChem (CID 135231676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).