4-[4-(2-methylpropyl)-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]morpholine

C19H28N4O2S — CID 60604449

IUPAC4-[4-(2-methylpropyl)-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]morpholine
SMILESCC(C)Cn1c(SCCCOc2ccccc2)nnc1N1CCOCC1
InChIInChI=1S/C19H28N4O2S/c1-16(2)15-23-18(22-9-12-24-13-10-22)20-21-19(23)26-14-6-11-25-17-7-4-3-5-8-17/h3-5,7-8,16H,6,9-15H2,1-2H3
InChIKeyGLCGMDBYECHMMT-UHFFFAOYSA-N
MW376.53 g/mol
LogP3.33
Rot. Bonds9

About 4-[4-(2-methylpropyl)-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]morpholine

4-[4-(2-methylpropyl)-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]morpholine (PubChem CID 60604449) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is 4-[4-(2-methylpropyl)-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[4-(2-methylpropyl)-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]morpholine
PubChem CID60604449
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC Name4-[4-(2-methylpropyl)-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]morpholine
SMILESCC(C)Cn1c(SCCCOc2ccccc2)nnc1N1CCOCC1
InChIInChI=1S/C19H28N4O2S/c1-16(2)15-23-18(22-9-12-24-13-10-22)20-21-19(23)26-14-6-11-25-17-7-4-3-5-8-17/h3-5,7-8,16H,6,9-15H2,1-2H3
InChIKeyGLCGMDBYECHMMT-UHFFFAOYSA-N
XLogP3.33
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-(2-methylpropyl)-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]morpholine 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 4-[4-(2-methylpropyl)-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[4-(2-methylpropyl)-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]morpholine (CID 60604449) is 4-[4-(2-methylpropyl)-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[4-(2-methylpropyl)-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[4-(2-methylpropyl)-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]morpholine is CC(C)Cn1c(SCCCOc2ccccc2)nnc1N1CCOCC1.
What is the InChIKey of 4-[4-(2-methylpropyl)-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]morpholine?
The InChIKey is GLCGMDBYECHMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-16(2)15-23-18(22-9-12-24-13-10-22)20-21-19(23)26-14-6-11-25-17-7-4-3-5-8-17/h3-5,7-8,16H,6,9-15H2,1-2H3.
What are the key properties of 4-[4-(2-methylpropyl)-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]morpholine?
4-[4-(2-methylpropyl)-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]morpholine has a molecular weight of 376.53 g/mol, XLogP of 3.33, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylpropyl)-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 60604449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).