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

C16H18Cl2N6O2 — CID 10844290

IUPAC6,7-dichloro-5-[[4-(diethylaminomethyl)triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESCCN(CC)Cc1cn(Cc2c(Cl)c(Cl)cc3[nH]c(=O)c(=O)[nH]c23)nn1
InChIInChI=1S/C16H18Cl2N6O2/c1-3-23(4-2)6-9-7-24(22-21-9)8-10-13(18)11(17)5-12-14(10)20-16(26)15(25)19-12/h5,7H,3-4,6,8H2,1-2H3,(H,19,25)(H,20,26)
InChIKeyQYYDUCBTNGPPOV-UHFFFAOYSA-N
MW397.27 g/mol
LogP2.00
Rot. Bonds6

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

6,7-dichloro-5-[[4-(diethylaminomethyl)triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 10844290) has the molecular formula C16H18Cl2N6O2 and a molecular weight of 397.27 g/mol. Its IUPAC name is 6,7-dichloro-5-[[4-(diethylaminomethyl)triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6,7-dichloro-5-[[4-(diethylaminomethyl)triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione
PubChem CID10844290
Molecular FormulaC16H18Cl2N6O2
Molecular Weight397.27 g/mol
Exact Mass396.09
IUPAC Name6,7-dichloro-5-[[4-(diethylaminomethyl)triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESCCN(CC)Cc1cn(Cc2c(Cl)c(Cl)cc3[nH]c(=O)c(=O)[nH]c23)nn1
InChIInChI=1S/C16H18Cl2N6O2/c1-3-23(4-2)6-9-7-24(22-21-9)8-10-13(18)11(17)5-12-14(10)20-16(26)15(25)19-12/h5,7H,3-4,6,8H2,1-2H3,(H,19,25)(H,20,26)
InChIKeyQYYDUCBTNGPPOV-UHFFFAOYSA-N
XLogP2.00
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

6,7-Dichloro-5-[1-(triazol-1-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione
CID 10640850
6,7-Dichloro-5-(triazol-1-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione
CID 10733850
6,7-Dichloro-5-[(1-propylimidazol-4-yl)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 10360695
6,7-Dichloro-5-(pyrazol-1-ylmethyl)-1,4-dihydroquinoxaline-2,3-dione
CID 10733779
6,7-Dichloro-5-[[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 10764775
6,7-Dichloro-5-[1-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]propyl]-1,4-dihydroquinoxaline-2,3-dione
CID 139251850
6,7-Dichloro-5-[[4-(3-morpholin-4-ylpropyl)pyrazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
CID 19068890
1,4-Dihydro-6,7-dichloro-5-[5-(N,N-dimethylaminomethyl)-1,2,3-benzotriazol-1-ylmethyl]quinoxalin-2,3-dione
CID 19068896
6,7-Dichloro-5-[3-(2-methylbutan-2-ylamino)-1-pyrazol-1-ylpropyl]-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
CID 23224989
5-[[4-[2-(Benzylamino)ethyl]pyrazol-1-yl]methyl]-6,7-dichloro-1,4-dihydroquinoxaline-2,3-dione
CID 141916833
6,7-Dichloro-5-[[4-(3-morpholin-4-ylpropyl)pyrazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 19068891
6,7-Dichloro-5-[3-(2-methylbutan-2-ylamino)-1-pyrazol-1-ylpropyl]-1,4-dihydroquinoxaline-2,3-dione
CID 23224990

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-5-[[4-(diethylaminomethyl)triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6,7-dichloro-5-[[4-(diethylaminomethyl)triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione (CID 10844290) is 6,7-dichloro-5-[[4-(diethylaminomethyl)triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6,7-dichloro-5-[[4-(diethylaminomethyl)triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6,7-dichloro-5-[[4-(diethylaminomethyl)triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione is CCN(CC)Cc1cn(Cc2c(Cl)c(Cl)cc3[nH]c(=O)c(=O)[nH]c23)nn1.
What is the InChIKey of 6,7-dichloro-5-[[4-(diethylaminomethyl)triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is QYYDUCBTNGPPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N6O2/c1-3-23(4-2)6-9-7-24(22-21-9)8-10-13(18)11(17)5-12-14(10)20-16(26)15(25)19-12/h5,7H,3-4,6,8H2,1-2H3,(H,19,25)(H,20,26).
What are the key properties of 6,7-dichloro-5-[[4-(diethylaminomethyl)triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione?
6,7-dichloro-5-[[4-(diethylaminomethyl)triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 397.27 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-5-[[4-(diethylaminomethyl)triazol-1-yl]methyl]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 10844290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).