6,7-dichloro-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione

C12H9Cl2N5O2 — CID 10496324

IUPAC6,7-dichloro-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESCc1ncn(Cc2c(Cl)c(Cl)cc3[nH]c(=O)c(=O)[nH]c23)n1
InChIInChI=1S/C12H9Cl2N5O2/c1-5-15-4-19(18-5)3-6-9(14)7(13)2-8-10(6)17-12(21)11(20)16-8/h2,4H,3H2,1H3,(H,16,20)(H,17,21)
InChIKeyPUVVIGLBABXSHO-UHFFFAOYSA-N
MW326.14 g/mol
LogP1.47
Rot. Bonds2

About 6,7-dichloro-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione

6,7-dichloro-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 10496324) has the molecular formula C12H9Cl2N5O2 and a molecular weight of 326.14 g/mol. Its IUPAC name is 6,7-dichloro-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6,7-dichloro-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
PubChem CID10496324
Molecular FormulaC12H9Cl2N5O2
Molecular Weight326.14 g/mol
Exact Mass325.01
IUPAC Name6,7-dichloro-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESCc1ncn(Cc2c(Cl)c(Cl)cc3[nH]c(=O)c(=O)[nH]c23)n1
InChIInChI=1S/C12H9Cl2N5O2/c1-5-15-4-19(18-5)3-6-9(14)7(13)2-8-10(6)17-12(21)11(20)16-8/h2,4H,3H2,1H3,(H,16,20)(H,17,21)
InChIKeyPUVVIGLBABXSHO-UHFFFAOYSA-N
XLogP1.47
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6,7-dichloro-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione with MolForge

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Related Compounds

6,7-Dichloro-5-[1-(1,2,4-triazol-4-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione
CID 9905933
1,4-Dihydro-6,7dichloro-5-(1,2,4-triazol-1-ylmethyl)-quinoxalin-2,3-dione
CID 10710202
6,7-Dichloro-5-[(1-propylimidazol-4-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 10360695
6,7-Dichloro-5-(1-imidazol-1-ylpropyl)-1,4-dihydroquinoxaline-2,3-dione
CID 10497268
6,7-Dichloro-5-(1,2,4-triazol-4-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione
CID 10582561
6,7-Dichloro-5-[(2-methylimidazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 10606636
6,7-Dichloro-5-[1-(1,2,4-triazol-1-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione
CID 10617091
6,7-Dichloro-5-(imidazol-1-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione
CID 10733778
6,7-Dichloro-5-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 10806016
6,7-Dichloro-5-[(2-methyltetrazol-5-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 10806086
8-chloro-6-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 70510639
6,7-Dichloro-5-(1-imidazol-1-ylethyl)-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
CID 19068907

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6,7-dichloro-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione (CID 10496324) is 6,7-dichloro-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6,7-dichloro-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6,7-dichloro-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione is Cc1ncn(Cc2c(Cl)c(Cl)cc3[nH]c(=O)c(=O)[nH]c23)n1.
What is the InChIKey of 6,7-dichloro-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is PUVVIGLBABXSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N5O2/c1-5-15-4-19(18-5)3-6-9(14)7(13)2-8-10(6)17-12(21)11(20)16-8/h2,4H,3H2,1H3,(H,16,20)(H,17,21).
What are the key properties of 6,7-dichloro-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
6,7-dichloro-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 326.14 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 10496324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).