4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]morpholine

C17H22N4O3S — CID 9378611

IUPAC4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]morpholine
SMILESCCn1c(SC[C@@H]2COc3ccccc3O2)nnc1N1CCOCC1
InChIInChI=1S/C17H22N4O3S/c1-2-21-16(20-7-9-22-10-8-20)18-19-17(21)25-12-13-11-23-14-5-3-4-6-15(14)24-13/h3-6,13H,2,7-12H2,1H3/t13-/m0/s1
InChIKeyQTJGVJGYTHCZCY-ZDUSSCGKSA-N
MW362.46 g/mol
LogP2.07
Rot. Bonds5

About 4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]morpholine

4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]morpholine (PubChem CID 9378611) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]morpholine
PubChem CID9378611
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]morpholine
SMILESCCn1c(SC[C@@H]2COc3ccccc3O2)nnc1N1CCOCC1
InChIInChI=1S/C17H22N4O3S/c1-2-21-16(20-7-9-22-10-8-20)18-19-17(21)25-12-13-11-23-14-5-3-4-6-15(14)24-13/h3-6,13H,2,7-12H2,1H3/t13-/m0/s1
InChIKeyQTJGVJGYTHCZCY-ZDUSSCGKSA-N
XLogP2.07
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-1-methyltetrazole
CID 4592616
3-cyclopropyl-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4-methyl-1,2,4-triazole
CID 17448462
1-(2-chlorophenyl)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8838332
4-[4-ethyl-5-(1-naphthalen-2-ylethylsulfanyl)-1,2,4-triazol-3-yl]morpholine
CID 60540954
3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 25393758
1-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-phenoxypropan-2-ol
CID 42896230
4-[4-ethyl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 8838342
N-[(2-chlorophenyl)methyl]-3-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 35625178
2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 8905776
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 41083963
4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 2480714
N'-[2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 8838351

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]morpholine (CID 9378611) is 4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]morpholine is CCn1c(SC[C@@H]2COc3ccccc3O2)nnc1N1CCOCC1.
What is the InChIKey of 4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]morpholine?
The InChIKey is QTJGVJGYTHCZCY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-2-21-16(20-7-9-22-10-8-20)18-19-17(21)25-12-13-11-23-14-5-3-4-6-15(14)24-13/h3-6,13H,2,7-12H2,1H3/t13-/m0/s1.
What are the key properties of 4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]morpholine?
4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]morpholine has a molecular weight of 362.46 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 9378611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).