1-(4-bromophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C15H16BrN3O2S — CID 2993799

IUPAC1-(4-bromophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC=CCn1c(COC)nnc1SCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H16BrN3O2S/c1-3-8-19-14(9-21-2)17-18-15(19)22-10-13(20)11-4-6-12(16)7-5-11/h3-7H,1,8-10H2,2H3
InChIKeyQACPEVLMHXODTR-UHFFFAOYSA-N
MW382.28 g/mol
LogP3.35
Rot. Bonds8

About 1-(4-bromophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-bromophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2993799) has the molecular formula C15H16BrN3O2S and a molecular weight of 382.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2993799
Molecular FormulaC15H16BrN3O2S
Molecular Weight382.28 g/mol
Exact Mass381.01
IUPAC Name1-(4-bromophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC=CCn1c(COC)nnc1SCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H16BrN3O2S/c1-3-8-19-14(9-21-2)17-18-15(19)22-10-13(20)11-4-6-12(16)7-5-11/h3-7H,1,8-10H2,2H3
InChIKeyQACPEVLMHXODTR-UHFFFAOYSA-N
XLogP3.35
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Fluoro-phenyl)-2-[5-isopropyl-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-ethanone
CID 647840
1-(4-Fluorophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1301041
4-Bromo-N'-(2-{[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-YL]sulfanyl}acetyl)benzohydrazide
CID 3172852
N-[(5-{[2-(4-bromophenyl)-2-oxoethyl]thio}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
CID 1313606
1-(4-Bromophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 16316114
1-(4-Bromophenyl)-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16319179
2-((4-Allyl-5-(((4-methylphenyl)sulfanyl)methyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-1-(4-bromophenyl)ethanone
CID 3868829
2-((4-Allyl-5-((phenylthio)ME)-4H-1,2,4-triazol-3-YL)thio)-1-(4-BR-PH)ethanone
CID 4637713
1-(4-Bromophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 4884836
1-(4-fluorophenyl)-2-{[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
CID 16482523
2-{[4-ethyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-fluorophenyl)ethanone
CID 25246996
2-[(4-Ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 855195

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2993799) is 1-(4-bromophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is C=CCn1c(COC)nnc1SCC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is QACPEVLMHXODTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2S/c1-3-8-19-14(9-21-2)17-18-15(19)22-10-13(20)11-4-6-12(16)7-5-11/h3-7H,1,8-10H2,2H3.
What are the key properties of 1-(4-bromophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-bromophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 382.28 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[[5-(methoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2993799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).