2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

C17H19BrN4O3S — CID 2956926

IUPAC2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESC=CCn1c(SCC(=O)N2CCOCC2)nnc1-c1cc(Br)ccc1O
InChIInChI=1S/C17H19BrN4O3S/c1-2-5-22-16(13-10-12(18)3-4-14(13)23)19-20-17(22)26-11-15(24)21-6-8-25-9-7-21/h2-4,10,23H,1,5-9,11H2
InChIKeyPEZJUUWQIVFGGU-UHFFFAOYSA-N
MW439.34 g/mol
LogP2.55
Rot. Bonds6

About 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone

2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (PubChem CID 2956926) has the molecular formula C17H19BrN4O3S and a molecular weight of 439.34 g/mol. Its IUPAC name is 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
PubChem CID2956926
Molecular FormulaC17H19BrN4O3S
Molecular Weight439.34 g/mol
Exact Mass438.04
IUPAC Name2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
SMILESC=CCn1c(SCC(=O)N2CCOCC2)nnc1-c1cc(Br)ccc1O
InChIInChI=1S/C17H19BrN4O3S/c1-2-5-22-16(13-10-12(18)3-4-14(13)23)19-20-17(22)26-11-15(24)21-6-8-25-9-7-21/h2-4,10,23H,1,5-9,11H2
InChIKeyPEZJUUWQIVFGGU-UHFFFAOYSA-N
XLogP2.55
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-Benzyl-5-(2-morpholin-4-yl-ethylsulfanyl)-4H-[1,2,4]triazol-3-yl]-phenol
CID 649060
2-{[4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-benzylacetamide
CID 2206516
2-({[4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}methyl)benzonitrile
CID 2211994
6-[5-[[2-(4-Morpholinyl)-2-oxoethyl]thio]-1,2-dihydro-1,2,4-triazol-3-ylidene]-1-cyclohexa-2,4-dienone
CID 856089
2-{[4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2209246
N,N-Diethyl-2-[5-(4-hydroxy-phenyl)-4-(tetrahydro-furan-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 3173668
2-{[4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methylpiperidin-1-yl)ethanone
CID 2987247
1-(2-Ethylmorpholin-4-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 48551313
2-{[5-(4-Bromophenyl)-4-(2-methyl-2-propenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N'-[(E)-(2-hydroxyphenyl)methylidene]acetohydrazide
CID 135616049
N'-((E)-(5-Bromo-2-hydroxyphenyl)methylidene)-2-((5-(4-bromophenyl)-4-(2-methyl-2-propenyl)-4H-1,2,4-triazol-3-YL)sulfanyl)acetohydrazide
CID 135715663
2-{[4-benzyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-dimethylacetamide
CID 992657
2-((4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-1-(piperidin-1-yl)ethanone
CID 2994634

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone (CID 2956926) is 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is C=CCn1c(SCC(=O)N2CCOCC2)nnc1-c1cc(Br)ccc1O.
What is the InChIKey of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
The InChIKey is PEZJUUWQIVFGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O3S/c1-2-5-22-16(13-10-12(18)3-4-14(13)23)19-20-17(22)26-11-15(24)21-6-8-25-9-7-21/h2-4,10,23H,1,5-9,11H2.
What are the key properties of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone?
2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone has a molecular weight of 439.34 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 2956926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).