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

C13H11Cl2N5O2 — CID 10617091

IUPAC6,7-dichloro-5-[1-(1,2,4-triazol-1-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESCCC(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)n1cncn1
InChIInChI=1S/C13H11Cl2N5O2/c1-2-8(20-5-16-4-17-20)9-10(15)6(14)3-7-11(9)19-13(22)12(21)18-7/h3-5,8H,2H2,1H3,(H,18,21)(H,19,22)
InChIKeyLSDAVLIROZXVMY-UHFFFAOYSA-N
MW340.17 g/mol
LogP2.11
Rot. Bonds3

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

6,7-dichloro-5-[1-(1,2,4-triazol-1-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 10617091) has the molecular formula C13H11Cl2N5O2 and a molecular weight of 340.17 g/mol. Its IUPAC name is 6,7-dichloro-5-[1-(1,2,4-triazol-1-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6,7-dichloro-5-[1-(1,2,4-triazol-1-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione
PubChem CID10617091
Molecular FormulaC13H11Cl2N5O2
Molecular Weight340.17 g/mol
Exact Mass339.03
IUPAC Name6,7-dichloro-5-[1-(1,2,4-triazol-1-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESCCC(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)n1cncn1
InChIInChI=1S/C13H11Cl2N5O2/c1-2-8(20-5-16-4-17-20)9-10(15)6(14)3-7-11(9)19-13(22)12(21)18-7/h3-5,8H,2H2,1H3,(H,18,21)(H,19,22)
InChIKeyLSDAVLIROZXVMY-UHFFFAOYSA-N
XLogP2.11
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-[(3-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 10496324
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-(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-(1-imidazol-1-ylethyl)-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
CID 19068907
6,7-Dichloro-5-(1-imidazol-1-ylethyl)-1,4-dihydroquinoxaline-2,3-dione
CID 19068908
2-[5-(6,7-Dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetic acid
CID 135853179
Methyl 2-[5-(6,7-dichloro-2,3-dioxo-1,4-dihydroquinoxalin-5-yl)tetrazol-1-yl]acetate
CID 135853182

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-5-[1-(1,2,4-triazol-1-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6,7-dichloro-5-[1-(1,2,4-triazol-1-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione (CID 10617091) is 6,7-dichloro-5-[1-(1,2,4-triazol-1-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6,7-dichloro-5-[1-(1,2,4-triazol-1-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6,7-dichloro-5-[1-(1,2,4-triazol-1-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione is CCC(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)n1cncn1.
What is the InChIKey of 6,7-dichloro-5-[1-(1,2,4-triazol-1-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is LSDAVLIROZXVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N5O2/c1-2-8(20-5-16-4-17-20)9-10(15)6(14)3-7-11(9)19-13(22)12(21)18-7/h3-5,8H,2H2,1H3,(H,18,21)(H,19,22).
What are the key properties of 6,7-dichloro-5-[1-(1,2,4-triazol-1-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione?
6,7-dichloro-5-[1-(1,2,4-triazol-1-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 340.17 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-5-[1-(1,2,4-triazol-1-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 10617091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).