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

C18H16BrN3OS2 — CID 666132

IUPAC1-(3-bromophenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC=CCn1c(Cc2cccs2)nnc1SCC(=O)c1cccc(Br)c1
InChIInChI=1S/C18H16BrN3OS2/c1-2-8-22-17(11-15-7-4-9-24-15)20-21-18(22)25-12-16(23)13-5-3-6-14(19)10-13/h2-7,9-10H,1,8,11-12H2
InChIKeyAKTUAUSOLDDVTD-UHFFFAOYSA-N
MW434.38 g/mol
LogP4.85
Rot. Bonds8

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

1-(3-bromophenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 666132) has the molecular formula C18H16BrN3OS2 and a molecular weight of 434.38 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID666132
Molecular FormulaC18H16BrN3OS2
Molecular Weight434.38 g/mol
Exact Mass432.99
IUPAC Name1-(3-bromophenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC=CCn1c(Cc2cccs2)nnc1SCC(=O)c1cccc(Br)c1
InChIInChI=1S/C18H16BrN3OS2/c1-2-8-22-17(11-15-7-4-9-24-15)20-21-18(22)25-12-16(23)13-5-3-6-14(19)10-13/h2-7,9-10H,1,8,11-12H2
InChIKeyAKTUAUSOLDDVTD-UHFFFAOYSA-N
XLogP4.85
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 54.85
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-Fluorophenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 666732
N-[2-(4-allyl-5-{[2-(4-bromophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 2212788
2-[(5-Benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-ylethanone
CID 2472504
N-[1-(4-allyl-5-{[2-(4-bromophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)-3-methylbutyl]-2-thiophenecarboxamide
CID 2958287
2-[[4-(2-Phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclohexan-1-one
CID 2998691
2-(4-Methyl-5-thiophen-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 1071179
2-(4-Allyl-5-thiophen-2-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-naphthalen-2-yl-ethanone
CID 1854086
2-[[4-Ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]thio]-1-(4-methylphenyl)ethanone
CID 1941859
2-[(4-Ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
CID 2138929
N-[(4-allyl-5-{[2-(4-bromophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)methyl]-2-thiophenecarboxamide
CID 2213091
2-[(5-Benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-bromothiophen-2-yl)ethanone
CID 2571333
2-{[4-allyl-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]thio}-1-(4-fluorophenyl)ethanone
CID 1192946

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3-bromophenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 666132) is 1-(3-bromophenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3-bromophenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3-bromophenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is C=CCn1c(Cc2cccs2)nnc1SCC(=O)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is AKTUAUSOLDDVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3OS2/c1-2-8-22-17(11-15-7-4-9-24-15)20-21-18(22)25-12-16(23)13-5-3-6-14(19)10-13/h2-7,9-10H,1,8,11-12H2.
What are the key properties of 1-(3-bromophenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(3-bromophenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 434.38 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 666132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).