1-(1H-indol-3-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C23H18N4OS2 — CID 2972997

About 1-(1H-indol-3-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(1H-indol-3-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2972997) has the molecular formula C23H18N4OS2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(1H-indol-3-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 2972997
• Molecular Formula: C23H18N4OS2
• Molecular Weight: 430.56 g/mol
• Exact Mass: 430.09
• IUPAC Name: 1-(1H-indol-3-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)c1c[nH]c2ccccc12
• InChI: InChI=1S/C23H18N4OS2/c28-21(19-14-24-20-11-5-4-10-18(19)20)15-30-23-26-25-22(13-17-9-6-12-29-17)27(23)16-7-2-1-3-8-16/h1-12,14,24H,13,15H2
• InChIKey: VKKYVDOQNSYZHJ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.56
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-(1H-indol-3-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2972997) is 1-(1H-indol-3-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(1H-indol-3-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(1H-indol-3-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)c1c[nH]c2ccccc12.

What is the InChIKey of 1-(1H-indol-3-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is VKKYVDOQNSYZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4OS2/c28-21(19-14-24-20-11-5-4-10-18(19)20)15-30-23-26-25-22(13-17-9-6-12-29-17)27(23)16-7-2-1-3-8-16/h1-12,14,24H,13,15H2.

What are the key properties of 1-(1H-indol-3-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-(1H-indol-3-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 430.56 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1H-indol-3-yl)-2-[[4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2972997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).