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

C12H9Cl2N5O2 — CID 10806016

IUPAC6,7-dichloro-5-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESCc1ncnn1Cc1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C12H9Cl2N5O2/c1-5-15-4-16-19(5)3-6-9(14)7(13)2-8-10(6)18-12(21)11(20)17-8/h2,4H,3H2,1H3,(H,17,20)(H,18,21)
InChIKeyJZYABZUHNDTCLL-UHFFFAOYSA-N
MW326.14 g/mol
LogP1.47
Rot. Bonds2

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

6,7-dichloro-5-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 10806016) has the molecular formula C12H9Cl2N5O2 and a molecular weight of 326.14 g/mol. Its IUPAC name is 6,7-dichloro-5-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6,7-dichloro-5-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
PubChem CID10806016
Molecular FormulaC12H9Cl2N5O2
Molecular Weight326.14 g/mol
Exact Mass325.01
IUPAC Name6,7-dichloro-5-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESCc1ncnn1Cc1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
InChIInChI=1S/C12H9Cl2N5O2/c1-5-15-4-16-19(5)3-6-9(14)7(13)2-8-10(6)18-12(21)11(20)17-8/h2,4H,3H2,1H3,(H,17,20)(H,18,21)
InChIKeyJZYABZUHNDTCLL-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'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-5-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6,7-dichloro-5-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione (CID 10806016) is 6,7-dichloro-5-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6,7-dichloro-5-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6,7-dichloro-5-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione is Cc1ncnn1Cc1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12.
What is the InChIKey of 6,7-dichloro-5-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is JZYABZUHNDTCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N5O2/c1-5-15-4-16-19(5)3-6-9(14)7(13)2-8-10(6)18-12(21)11(20)17-8/h2,4H,3H2,1H3,(H,17,20)(H,18,21).
What are the key properties of 6,7-dichloro-5-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione?
6,7-dichloro-5-[(5-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-[(5-methyl-1,2,4-triazol-1-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 10806016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).