4-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one

C27H26N6O2S — CID 2120222

IUPAC4-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCCc1cccc(CC)c1-n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1cccnc1
InChIInChI=1S/C27H26N6O2S/c1-3-18-9-7-10-19(4-2)25(18)33-26(20-11-8-14-28-15-20)30-31-27(33)36-17-24(35)32-16-23(34)29-21-12-5-6-13-22(21)32/h5-15H,3-4,16-17H2,1-2H3,(H,29,34)
InChIKeyFXMTWUVMKUJUSM-UHFFFAOYSA-N
MW498.61 g/mol
LogP4.53
Rot. Bonds7

About 4-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one

4-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 2120222) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is 4-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID2120222
Molecular FormulaC27H26N6O2S
Molecular Weight498.61 g/mol
Exact Mass498.18
IUPAC Name4-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCCc1cccc(CC)c1-n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1cccnc1
InChIInChI=1S/C27H26N6O2S/c1-3-18-9-7-10-19(4-2)25(18)33-26(20-11-8-14-28-15-20)30-31-27(33)36-17-24(35)32-16-23(34)29-21-12-5-6-13-22(21)32/h5-15H,3-4,16-17H2,1-2H3,(H,29,34)
InChIKeyFXMTWUVMKUJUSM-UHFFFAOYSA-N
XLogP4.53
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one (CID 2120222) is 4-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is CCc1cccc(CC)c1-n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1cccnc1.
What is the InChIKey of 4-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is FXMTWUVMKUJUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-3-18-9-7-10-19(4-2)25(18)33-26(20-11-8-14-28-15-20)30-31-27(33)36-17-24(35)32-16-23(34)29-21-12-5-6-13-22(21)32/h5-15H,3-4,16-17H2,1-2H3,(H,29,34).
What are the key properties of 4-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 498.61 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 2120222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).