6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2-propyltriazol-4-yl)quinoxaline;6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2H-triazol-4-yl)quinoxaline

C39H32Cl4N10O4 — CID 91548563

IUPAC6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2-propyltriazol-4-yl)quinoxaline;6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2H-triazol-4-yl)quinoxaline
SMILESCCCn1nc(-c2ccccc2)c(-c2c(Cl)c(Cl)cc3nc(OC)c(OC)nc23)n1.COc1nc2cc(Cl)c(Cl)c(-c3n[nH]nc3-c3ccccc3)c2nc1OC
InChIInChI=1S/C21H19Cl2N5O2.C18H13Cl2N5O2/c1-4-10-28-26-17(12-8-6-5-7-9-12)19(27-28)15-16(23)13(22)11-14-18(15)25-21(30-3)20(24-14)29-2;1-26-17-18(27-2)22-15-11(21-17)8-10(19)13(20)12(15)16-14(23-25-24-16)9-6-4-3-5-7-9/h5-9,11H,4,10H2,1-3H3;3-8H,1-2H3,(H,23,24,25)
InChIKeyNBSZXVHXTANDQD-UHFFFAOYSA-N
MW846.56 g/mol
LogP9.70
Rot. Bonds10

About 6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2-propyltriazol-4-yl)quinoxaline;6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2H-triazol-4-yl)quinoxaline

6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2-propyltriazol-4-yl)quinoxaline;6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2H-triazol-4-yl)quinoxaline (PubChem CID 91548563) has the molecular formula C39H32Cl4N10O4 and a molecular weight of 846.56 g/mol. Its IUPAC name is 6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2-propyltriazol-4-yl)quinoxaline;6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2H-triazol-4-yl)quinoxaline.

Molecular Properties

Compound Name6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2-propyltriazol-4-yl)quinoxaline;6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2H-triazol-4-yl)quinoxaline
PubChem CID91548563
Molecular FormulaC39H32Cl4N10O4
Molecular Weight846.56 g/mol
Exact Mass844.14
IUPAC Name6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2-propyltriazol-4-yl)quinoxaline;6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2H-triazol-4-yl)quinoxaline
SMILESCCCn1nc(-c2ccccc2)c(-c2c(Cl)c(Cl)cc3nc(OC)c(OC)nc23)n1.COc1nc2cc(Cl)c(Cl)c(-c3n[nH]nc3-c3ccccc3)c2nc1OC
InChIInChI=1S/C21H19Cl2N5O2.C18H13Cl2N5O2/c1-4-10-28-26-17(12-8-6-5-7-9-12)19(27-28)15-16(23)13(22)11-14-18(15)25-21(30-3)20(24-14)29-2;1-26-17-18(27-2)22-15-11(21-17)8-10(19)13(20)12(15)16-14(23-25-24-16)9-6-4-3-5-7-9/h5-9,11H,4,10H2,1-3H3;3-8H,1-2H3,(H,23,24,25)
InChIKeyNBSZXVHXTANDQD-UHFFFAOYSA-N
XLogP9.70
TPSA160.76 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.56
LogP ≤ 59.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2-propyltriazol-4-yl)quinoxaline;6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2H-triazol-4-yl)quinoxaline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2-propyltriazol-4-yl)quinoxaline;6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2H-triazol-4-yl)quinoxaline?
The IUPAC name of 6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2-propyltriazol-4-yl)quinoxaline;6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2H-triazol-4-yl)quinoxaline (CID 91548563) is 6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2-propyltriazol-4-yl)quinoxaline;6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2H-triazol-4-yl)quinoxaline.
What is the SMILES notation for 6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2-propyltriazol-4-yl)quinoxaline;6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2H-triazol-4-yl)quinoxaline?
The canonical SMILES for 6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2-propyltriazol-4-yl)quinoxaline;6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2H-triazol-4-yl)quinoxaline is CCCn1nc(-c2ccccc2)c(-c2c(Cl)c(Cl)cc3nc(OC)c(OC)nc23)n1.COc1nc2cc(Cl)c(Cl)c(-c3n[nH]nc3-c3ccccc3)c2nc1OC.
What is the InChIKey of 6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2-propyltriazol-4-yl)quinoxaline;6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2H-triazol-4-yl)quinoxaline?
The InChIKey is NBSZXVHXTANDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O2.C18H13Cl2N5O2/c1-4-10-28-26-17(12-8-6-5-7-9-12)19(27-28)15-16(23)13(22)11-14-18(15)25-21(30-3)20(24-14)29-2;1-26-17-18(27-2)22-15-11(21-17)8-10(19)13(20)12(15)16-14(23-25-24-16)9-6-4-3-5-7-9/h5-9,11H,4,10H2,1-3H3;3-8H,1-2H3,(H,23,24,25).
What are the key properties of 6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2-propyltriazol-4-yl)quinoxaline;6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2H-triazol-4-yl)quinoxaline?
6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2-propyltriazol-4-yl)quinoxaline;6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2H-triazol-4-yl)quinoxaline has a molecular weight of 846.56 g/mol, XLogP of 9.70, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2-propyltriazol-4-yl)quinoxaline;6,7-dichloro-2,3-dimethoxy-5-(5-phenyl-2H-triazol-4-yl)quinoxaline is sourced from PubChem (CID 91548563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).