1-(5-bromothiophen-2-yl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C20H21BrN4OS2 — CID 41227615

About 1-(5-bromothiophen-2-yl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(5-bromothiophen-2-yl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 41227615) has the molecular formula C20H21BrN4OS2 and a molecular weight of 477.45 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(5-bromothiophen-2-yl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 41227615
• Molecular Formula: C20H21BrN4OS2
• Molecular Weight: 477.45 g/mol
• Exact Mass: 476.03
• IUPAC Name: 1-(5-bromothiophen-2-yl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)c2ccc(Br)s2)nnc1-c1cccnc1
• InChI: InChI=1S/C20H21BrN4OS2/c1-13-5-2-3-7-15(13)25-19(14-6-4-10-22-11-14)23-24-20(25)27-12-16(26)17-8-9-18(21)28-17/h4,6,8-11,13,15H,2-3,5,7,12H2,1H3/t13-,15+/m1/s1
• InChIKey: SWTGZQXXCOOWNC-HIFRSBDPSA-N
• XLogP: 5.89
• TPSA: 60.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.45
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-(5-bromothiophen-2-yl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 41227615) is 1-(5-bromothiophen-2-yl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)c2ccc(Br)s2)nnc1-c1cccnc1.

What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is SWTGZQXXCOOWNC-HIFRSBDPSA-N. The full InChI is InChI=1S/C20H21BrN4OS2/c1-13-5-2-3-7-15(13)25-19(14-6-4-10-22-11-14)23-24-20(25)27-12-16(26)17-8-9-18(21)28-17/h4,6,8-11,13,15H,2-3,5,7,12H2,1H3/t13-,15+/m1/s1.

What are the key properties of 1-(5-bromothiophen-2-yl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-(5-bromothiophen-2-yl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 477.45 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromothiophen-2-yl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 41227615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).