2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone

C25H18N4OS — CID 6414877

IUPAC2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
SMILESO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1c[nH]c2ccccc12
InChIInChI=1S/C25H18N4OS/c30-22(20-15-26-21-14-8-7-13-19(20)21)16-31-25-27-23(17-9-3-1-4-10-17)24(28-29-25)18-11-5-2-6-12-18/h1-15,26H,16H2
InChIKeyLTLYEKUIAXAXHB-UHFFFAOYSA-N
MW422.51 g/mol
LogP5.66
Rot. Bonds6

About 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone

2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone (PubChem CID 6414877) has the molecular formula C25H18N4OS and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
PubChem CID6414877
Molecular FormulaC25H18N4OS
Molecular Weight422.51 g/mol
Exact Mass422.12
IUPAC Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
SMILESO=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1c[nH]c2ccccc12
InChIInChI=1S/C25H18N4OS/c30-22(20-15-26-21-14-8-7-13-19(20)21)16-31-25-27-23(17-9-3-1-4-10-17)24(28-29-25)18-11-5-2-6-12-18/h1-15,26H,16H2
InChIKeyLTLYEKUIAXAXHB-UHFFFAOYSA-N
XLogP5.66
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone?
The IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone (CID 6414877) is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone is O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone?
The InChIKey is LTLYEKUIAXAXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4OS/c30-22(20-15-26-21-14-8-7-13-19(20)21)16-31-25-27-23(17-9-3-1-4-10-17)24(28-29-25)18-11-5-2-6-12-18/h1-15,26H,16H2.
What are the key properties of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone?
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone has a molecular weight of 422.51 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 6414877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).