1-(5-bromothiophen-2-yl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C15H18BrN3OS2 — CID 7817700

IUPAC1-(5-bromothiophen-2-yl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)c2ccc(Br)s2)n1C1CCCCC1
InChIInChI=1S/C15H18BrN3OS2/c1-10-17-18-15(19(10)11-5-3-2-4-6-11)21-9-12(20)13-7-8-14(16)22-13/h7-8,11H,2-6,9H2,1H3
InChIKeyXFLGCMVJVDFSOG-UHFFFAOYSA-N
MW400.37 g/mol
LogP4.89
Rot. Bonds5

About 1-(5-bromothiophen-2-yl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(5-bromothiophen-2-yl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 7817700) has the molecular formula C15H18BrN3OS2 and a molecular weight of 400.37 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID7817700
Molecular FormulaC15H18BrN3OS2
Molecular Weight400.37 g/mol
Exact Mass399.01
IUPAC Name1-(5-bromothiophen-2-yl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)c2ccc(Br)s2)n1C1CCCCC1
InChIInChI=1S/C15H18BrN3OS2/c1-10-17-18-15(19(10)11-5-3-2-4-6-11)21-9-12(20)13-7-8-14(16)22-13/h7-8,11H,2-6,9H2,1H3
InChIKeyXFLGCMVJVDFSOG-UHFFFAOYSA-N
XLogP4.89
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 7817700) is 1-(5-bromothiophen-2-yl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1nnc(SCC(=O)c2ccc(Br)s2)n1C1CCCCC1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is XFLGCMVJVDFSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3OS2/c1-10-17-18-15(19(10)11-5-3-2-4-6-11)21-9-12(20)13-7-8-14(16)22-13/h7-8,11H,2-6,9H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(5-bromothiophen-2-yl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 400.37 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 7817700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).