4-[4-(2-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine

C21H24N4OS — CID 60601967

IUPAC4-[4-(2-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
SMILESCc1ccccc1-n1c(SCCc2ccccc2)nnc1N1CCOCC1
InChIInChI=1S/C21H24N4OS/c1-17-7-5-6-10-19(17)25-20(24-12-14-26-15-13-24)22-23-21(25)27-16-11-18-8-3-2-4-9-18/h2-10H,11-16H2,1H3
InChIKeyATWCALXLOOVGMY-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.75
Rot. Bonds6

About 4-[4-(2-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine

4-[4-(2-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine (PubChem CID 60601967) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 4-[4-(2-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[4-(2-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
PubChem CID60601967
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name4-[4-(2-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
SMILESCc1ccccc1-n1c(SCCc2ccccc2)nnc1N1CCOCC1
InChIInChI=1S/C21H24N4OS/c1-17-7-5-6-10-19(17)25-20(24-12-14-26-15-13-24)22-23-21(25)27-16-11-18-8-3-2-4-9-18/h2-10H,11-16H2,1H3
InChIKeyATWCALXLOOVGMY-UHFFFAOYSA-N
XLogP3.75
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 46826082
N-methyl-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27753362
3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 55631324
N,N-diethyl-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41461138
(2S)-1-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-3-phenoxypropan-2-ol
CID 41461324
3-[3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]imidazolidine-2,4-dione
CID 55856336
2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 46677062
N-(2-cyanophenyl)-3-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24589685
N-[(4-ethylphenyl)methyl]-N-methyl-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41461207
(2S)-N,N-dimethyl-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 27753765
N-[(2,3-dimethylphenyl)carbamoyl]-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27275020
N-(2-chlorophenyl)-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27753243

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[4-(2-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine (CID 60601967) is 4-[4-(2-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[4-(2-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[4-(2-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine is Cc1ccccc1-n1c(SCCc2ccccc2)nnc1N1CCOCC1.
What is the InChIKey of 4-[4-(2-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine?
The InChIKey is ATWCALXLOOVGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-17-7-5-6-10-19(17)25-20(24-12-14-26-15-13-24)22-23-21(25)27-16-11-18-8-3-2-4-9-18/h2-10H,11-16H2,1H3.
What are the key properties of 4-[4-(2-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine?
4-[4-(2-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine has a molecular weight of 380.52 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylphenyl)-5-(2-phenylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 60601967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).