3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazole

C17H18BrN3S2 — CID 19718549

IUPAC3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazole
SMILESCCc1cc(-c2nnc(SCc3ccc(Br)cc3)n2CC)cs1
InChIInChI=1S/C17H18BrN3S2/c1-3-15-9-13(11-22-15)16-19-20-17(21(16)4-2)23-10-12-5-7-14(18)8-6-12/h5-9,11H,3-4,10H2,1-2H3
InChIKeyYCDBANOTKHLPMB-UHFFFAOYSA-N
MW408.39 g/mol
LogP5.64
Rot. Bonds6

About 3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazole

3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazole (PubChem CID 19718549) has the molecular formula C17H18BrN3S2 and a molecular weight of 408.39 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazole
PubChem CID19718549
Molecular FormulaC17H18BrN3S2
Molecular Weight408.39 g/mol
Exact Mass407.01
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazole
SMILESCCc1cc(-c2nnc(SCc3ccc(Br)cc3)n2CC)cs1
InChIInChI=1S/C17H18BrN3S2/c1-3-15-9-13(11-22-15)16-19-20-17(21(16)4-2)23-10-12-5-7-14(18)8-6-12/h5-9,11H,3-4,10H2,1-2H3
InChIKeyYCDBANOTKHLPMB-UHFFFAOYSA-N
XLogP5.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.39
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-bromophenyl)methylsulfanyl]-5-(5-ethylthiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19718984
3-(5-ethylthiophen-3-yl)-5-[(3-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19718409
3-[(4-bromophenyl)methylsulfanyl]-4-methyl-5-(5-propan-2-ylthiophen-3-yl)-1,2,4-triazole
CID 19719930
4-[5-[(3,4-dimethylphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 936676
2-[[4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 19718625
4-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 21371512
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(4-methylphenyl)-1,2,4-triazole
CID 2039161
3-[(4-fluorophenyl)methylsulfanyl]-5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazole
CID 19717972
3-[(4-bromophenyl)methylsulfanyl]-5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazole
CID 2205515
2-[[4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19718656
3-[(4-bromophenyl)methylsulfanyl]-5-(5-chloro-2-methoxyphenyl)-4-ethyl-1,2,4-triazole
CID 19731565
N-(5-chloro-2-methylphenyl)-2-[[4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19718650

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazole?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazole (CID 19718549) is 3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazole.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazole?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazole is CCc1cc(-c2nnc(SCc3ccc(Br)cc3)n2CC)cs1.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazole?
The InChIKey is YCDBANOTKHLPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3S2/c1-3-15-9-13(11-22-15)16-19-20-17(21(16)4-2)23-10-12-5-7-14(18)8-6-12/h5-9,11H,3-4,10H2,1-2H3.
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazole?
3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazole has a molecular weight of 408.39 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-(5-ethylthiophen-3-yl)-1,2,4-triazole is sourced from PubChem (CID 19718549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).