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'}

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Related Compounds

4-[4-(2-methylpropyl)-5-[3-(1-phenyltetrazol-5-yl)propylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 55845814
4-[5-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine
CID 112795301
4-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine
CID 60604434
1-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
CID 42896230
3-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 35625641
4-[4-(2-methylpropyl)-5-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 74637277
4-[4-(3-methylphenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
CID 40659884
4-[5-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]morpholine
CID 55562581
2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 43032173
(2R)-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanenitrile
CID 9319603
3-methyl-5-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenylpyrazole-4-carbonitrile
CID 35219918
2-[4-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile
CID 24622859

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).