3,3-dimethyl-4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one

C18H21N5O2S — CID 4781154

IUPAC3,3-dimethyl-4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one
SMILESC=CCn1c(C)nnc1SCC(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C18H21N5O2S/c1-5-10-22-12(2)20-21-17(22)26-11-15(24)23-14-9-7-6-8-13(14)19-16(25)18(23,3)4/h5-9H,1,10-11H2,2-4H3,(H,19,25)
InChIKeySSLFTVUKBRRKSJ-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.63
Rot. Bonds5

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

3,3-dimethyl-4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one (PubChem CID 4781154) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 3,3-dimethyl-4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one
PubChem CID4781154
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name3,3-dimethyl-4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one
SMILESC=CCn1c(C)nnc1SCC(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C18H21N5O2S/c1-5-10-22-12(2)20-21-17(22)26-11-15(24)23-14-9-7-6-8-13(14)19-16(25)18(23,3)4/h5-9H,1,10-11H2,2-4H3,(H,19,25)
InChIKeySSLFTVUKBRRKSJ-UHFFFAOYSA-N
XLogP2.63
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one?
The IUPAC name of 3,3-dimethyl-4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one (CID 4781154) is 3,3-dimethyl-4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one is C=CCn1c(C)nnc1SCC(=O)N1c2ccccc2NC(=O)C1(C)C.
What is the InChIKey of 3,3-dimethyl-4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one?
The InChIKey is SSLFTVUKBRRKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-5-10-22-12(2)20-21-17(22)26-11-15(24)23-14-9-7-6-8-13(14)19-16(25)18(23,3)4/h5-9H,1,10-11H2,2-4H3,(H,19,25).
What are the key properties of 3,3-dimethyl-4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one?
3,3-dimethyl-4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one has a molecular weight of 371.47 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-quinoxalin-2-one is sourced from PubChem (CID 4781154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).