3,3-dimethyl-4-[2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one

C22H24N6O2S — CID 41226176

IUPAC3,3-dimethyl-4-[2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one
SMILESCCCn1c(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)nnc1-c1ccncc1
InChIInChI=1S/C22H24N6O2S/c1-4-13-27-19(15-9-11-23-12-10-15)25-26-21(27)31-14-18(29)28-17-8-6-5-7-16(17)24-20(30)22(28,2)3/h5-12H,4,13-14H2,1-3H3,(H,24,30)
InChIKeyOIGHWMLDOHWGMD-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.61
Rot. Bonds6

About 3,3-dimethyl-4-[2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one

3,3-dimethyl-4-[2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one (PubChem CID 41226176) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is 3,3-dimethyl-4-[2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one
PubChem CID41226176
Molecular FormulaC22H24N6O2S
Molecular Weight436.54 g/mol
Exact Mass436.17
IUPAC Name3,3-dimethyl-4-[2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one
SMILESCCCn1c(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)nnc1-c1ccncc1
InChIInChI=1S/C22H24N6O2S/c1-4-13-27-19(15-9-11-23-12-10-15)25-26-21(27)31-14-18(29)28-17-8-6-5-7-16(17)24-20(30)22(28,2)3/h5-12H,4,13-14H2,1-3H3,(H,24,30)
InChIKeyOIGHWMLDOHWGMD-UHFFFAOYSA-N
XLogP3.61
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3,3-dimethyl-4-[2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-[2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 16514049
4-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 78763339
4-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 7940383
3,3-dimethyl-4-[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1H-quinoxalin-2-one
CID 7647084
2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 30760107
N-methyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7681843
5-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 46689203
4-[2-(4-hydroxyphenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 87010353
4-[5-(2-chloroprop-2-enylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]pyridine
CID 78790554
1-(2-methylpiperidin-1-yl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3152924
4-[2-(2,6-dichlorophenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 7466995
N-butyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 40633093

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one?
The IUPAC name of 3,3-dimethyl-4-[2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one (CID 41226176) is 3,3-dimethyl-4-[2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one is CCCn1c(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)nnc1-c1ccncc1.
What is the InChIKey of 3,3-dimethyl-4-[2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one?
The InChIKey is OIGHWMLDOHWGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-4-13-27-19(15-9-11-23-12-10-15)25-26-21(27)31-14-18(29)28-17-8-6-5-7-16(17)24-20(30)22(28,2)3/h5-12H,4,13-14H2,1-3H3,(H,24,30).
What are the key properties of 3,3-dimethyl-4-[2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one?
3,3-dimethyl-4-[2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one has a molecular weight of 436.54 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 41226176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).