6,7-dichloro-5-(1,2,4-triazol-4-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione

C11H7Cl2N5O2 — CID 10582561

IUPAC6,7-dichloro-5-(1,2,4-triazol-4-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(Cl)c(Cl)c(Cn3cnnc3)c2[nH]c1=O
InChIInChI=1S/C11H7Cl2N5O2/c12-6-1-7-9(17-11(20)10(19)16-7)5(8(6)13)2-18-3-14-15-4-18/h1,3-4H,2H2,(H,16,19)(H,17,20)
InChIKeyGYDNMXWWAARFNV-UHFFFAOYSA-N
MW312.12 g/mol
LogP1.16
Rot. Bonds2

About 6,7-dichloro-5-(1,2,4-triazol-4-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione

6,7-dichloro-5-(1,2,4-triazol-4-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 10582561) has the molecular formula C11H7Cl2N5O2 and a molecular weight of 312.12 g/mol. Its IUPAC name is 6,7-dichloro-5-(1,2,4-triazol-4-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6,7-dichloro-5-(1,2,4-triazol-4-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione
PubChem CID10582561
Molecular FormulaC11H7Cl2N5O2
Molecular Weight312.12 g/mol
Exact Mass311.00
IUPAC Name6,7-dichloro-5-(1,2,4-triazol-4-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2cc(Cl)c(Cl)c(Cn3cnnc3)c2[nH]c1=O
InChIInChI=1S/C11H7Cl2N5O2/c12-6-1-7-9(17-11(20)10(19)16-7)5(8(6)13)2-18-3-14-15-4-18/h1,3-4H,2H2,(H,16,19)(H,17,20)
InChIKeyGYDNMXWWAARFNV-UHFFFAOYSA-N
XLogP1.16
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-5-(1,2,4-triazol-4-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6,7-dichloro-5-(1,2,4-triazol-4-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione (CID 10582561) is 6,7-dichloro-5-(1,2,4-triazol-4-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6,7-dichloro-5-(1,2,4-triazol-4-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6,7-dichloro-5-(1,2,4-triazol-4-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2cc(Cl)c(Cl)c(Cn3cnnc3)c2[nH]c1=O.
What is the InChIKey of 6,7-dichloro-5-(1,2,4-triazol-4-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is GYDNMXWWAARFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2N5O2/c12-6-1-7-9(17-11(20)10(19)16-7)5(8(6)13)2-18-3-14-15-4-18/h1,3-4H,2H2,(H,16,19)(H,17,20).
What are the key properties of 6,7-dichloro-5-(1,2,4-triazol-4-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione?
6,7-dichloro-5-(1,2,4-triazol-4-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 312.12 g/mol, XLogP of 1.16, 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-(1,2,4-triazol-4-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 10582561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).