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

C16H19BrN4OS — CID 60561451

IUPAC4-[5-(2-bromoprop-2-enylsulfanyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine
SMILESC=C(Br)CSc1nnc(N2CCOCC2)n1-c1ccc(C)cc1
InChIInChI=1S/C16H19BrN4OS/c1-12-3-5-14(6-4-12)21-15(20-7-9-22-10-8-20)18-19-16(21)23-11-13(2)17/h3-6H,2,7-11H2,1H3
InChIKeyHJYQXVBVCZNAEU-UHFFFAOYSA-N
MW395.33 g/mol
LogP3.41
Rot. Bonds5

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

4-[5-(2-bromoprop-2-enylsulfanyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine (PubChem CID 60561451) has the molecular formula C16H19BrN4OS and a molecular weight of 395.33 g/mol. Its IUPAC name is 4-[5-(2-bromoprop-2-enylsulfanyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-(2-bromoprop-2-enylsulfanyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine
PubChem CID60561451
Molecular FormulaC16H19BrN4OS
Molecular Weight395.33 g/mol
Exact Mass394.05
IUPAC Name4-[5-(2-bromoprop-2-enylsulfanyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine
SMILESC=C(Br)CSc1nnc(N2CCOCC2)n1-c1ccc(C)cc1
InChIInChI=1S/C16H19BrN4OS/c1-12-3-5-14(6-4-12)21-15(20-7-9-22-10-8-20)18-19-16(21)23-11-13(2)17/h3-6H,2,7-11H2,1H3
InChIKeyHJYQXVBVCZNAEU-UHFFFAOYSA-N
XLogP3.41
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[5-(2-bromoprop-2-enylsulfanyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine with MolForge

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Related Compounds

2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanol
CID 35279392
1-(4-bromophenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 35279850
N,N-diethyl-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18202769
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46608924
N-(3-fluoro-4-methylphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35280258
1-(4-benzylpiperidin-1-yl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17431303
1-(5-fluoro-2-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618869
N-(2-methoxy-5-methylphenyl)-2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46608946
N-methyl-3-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propane-1-sulfonamide
CID 56529205
4-[4-(4-methylphenyl)-5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]morpholine
CID 24649711
1-(2,4-dimethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 27627923
2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46608831

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-bromoprop-2-enylsulfanyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[5-(2-bromoprop-2-enylsulfanyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine (CID 60561451) is 4-[5-(2-bromoprop-2-enylsulfanyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[5-(2-bromoprop-2-enylsulfanyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[5-(2-bromoprop-2-enylsulfanyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine is C=C(Br)CSc1nnc(N2CCOCC2)n1-c1ccc(C)cc1.
What is the InChIKey of 4-[5-(2-bromoprop-2-enylsulfanyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine?
The InChIKey is HJYQXVBVCZNAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4OS/c1-12-3-5-14(6-4-12)21-15(20-7-9-22-10-8-20)18-19-16(21)23-11-13(2)17/h3-6H,2,7-11H2,1H3.
What are the key properties of 4-[5-(2-bromoprop-2-enylsulfanyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine?
4-[5-(2-bromoprop-2-enylsulfanyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine has a molecular weight of 395.33 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-bromoprop-2-enylsulfanyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 60561451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).