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

C27H22N4OS — CID 6409077

IUPAC2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
SMILESCc1ccc(-c2nnc(SCC(=O)c3c[nH]c4ccccc34)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H22N4OS/c1-17-7-11-19(12-8-17)25-26(20-13-9-18(2)10-14-20)30-31-27(29-25)33-16-24(32)22-15-28-23-6-4-3-5-21(22)23/h3-15,28H,16H2,1-2H3
InChIKeyVBXCPNADFVAAKK-UHFFFAOYSA-N
MW450.57 g/mol
LogP6.28
Rot. Bonds6

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

2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone (PubChem CID 6409077) has the molecular formula C27H22N4OS and a molecular weight of 450.57 g/mol. Its IUPAC name is 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
PubChem CID6409077
Molecular FormulaC27H22N4OS
Molecular Weight450.57 g/mol
Exact Mass450.15
IUPAC Name2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone
SMILESCc1ccc(-c2nnc(SCC(=O)c3c[nH]c4ccccc34)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H22N4OS/c1-17-7-11-19(12-8-17)25-26(20-13-9-18(2)10-14-20)30-31-27(29-25)33-16-24(32)22-15-28-23-6-4-3-5-21(22)23/h3-15,28H,16H2,1-2H3
InChIKeyVBXCPNADFVAAKK-UHFFFAOYSA-N
XLogP6.28
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone?
The IUPAC name of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone (CID 6409077) is 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone?
The canonical SMILES for 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone is Cc1ccc(-c2nnc(SCC(=O)c3c[nH]c4ccccc34)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone?
The InChIKey is VBXCPNADFVAAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4OS/c1-17-7-11-19(12-8-17)25-26(20-13-9-18(2)10-14-20)30-31-27(29-25)33-16-24(32)22-15-28-23-6-4-3-5-21(22)23/h3-15,28H,16H2,1-2H3.
What are the key properties of 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone?
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone has a molecular weight of 450.57 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 6409077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).