4-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine

C21H24N4O3S — CID 55847327

IUPAC4-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
SMILESCOc1ccccc1OCCSc1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C21H24N4O3S/c1-26-18-9-5-6-10-19(18)28-15-16-29-21-23-22-20(24-11-13-27-14-12-24)25(21)17-7-3-2-4-8-17/h2-10H,11-16H2,1H3
InChIKeyBIRJNKIBEUHOGF-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.28
Rot. Bonds8

About 4-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine

4-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine (PubChem CID 55847327) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 4-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
PubChem CID55847327
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name4-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
SMILESCOc1ccccc1OCCSc1nnc(N2CCOCC2)n1-c1ccccc1
InChIInChI=1S/C21H24N4O3S/c1-26-18-9-5-6-10-19(18)28-15-16-29-21-23-22-20(24-11-13-27-14-12-24)25(21)17-7-3-2-4-8-17/h2-10H,11-16H2,1H3
InChIKeyBIRJNKIBEUHOGF-UHFFFAOYSA-N
XLogP3.28
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
CID 27627064
4-[4-(3-methylphenyl)-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
CID 40659884
4-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 40659908
4-[2-[[4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]morpholine
CID 39967379
2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 35279392
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 55403485
1-[2-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
CID 16565392
4-[5-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]morpholine
CID 25394509
4-[5-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methylsulfanyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]morpholine
CID 24585059
N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46669932
2,2,2-trifluoroethyl N-[2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]carbamate
CID 56529176
N-[4-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 17438955

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine (CID 55847327) is 4-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine is COc1ccccc1OCCSc1nnc(N2CCOCC2)n1-c1ccccc1.
What is the InChIKey of 4-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine?
The InChIKey is BIRJNKIBEUHOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-26-18-9-5-6-10-19(18)28-15-16-29-21-23-22-20(24-11-13-27-14-12-24)25(21)17-7-3-2-4-8-17/h2-10H,11-16H2,1H3.
What are the key properties of 4-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine?
4-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine has a molecular weight of 412.52 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 55847327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).