3,6-bis(4-chloro-2,5-dimethoxyphenyl)-1,4-dihydro-1,2,4,5-tetrazine

C18H18Cl2N4O4 — CID 134097390

IUPAC3,6-bis(4-chloro-2,5-dimethoxyphenyl)-1,4-dihydro-1,2,4,5-tetrazine
SMILESCOc1cc(C2=NNC(c3cc(OC)c(Cl)cc3OC)=NN2)c(OC)cc1Cl
InChIInChI=1S/C18H18Cl2N4O4/c1-25-13-7-11(19)15(27-3)5-9(13)17-21-23-18(24-22-17)10-6-16(28-4)12(20)8-14(10)26-2/h5-8H,1-4H3,(H,21,22)(H,23,24)
InChIKeyXZYKLIOSRUNJQC-UHFFFAOYSA-N
MW425.27 g/mol
LogP3.24
Rot. Bonds6

About 3,6-bis(4-chloro-2,5-dimethoxyphenyl)-1,4-dihydro-1,2,4,5-tetrazine

3,6-bis(4-chloro-2,5-dimethoxyphenyl)-1,4-dihydro-1,2,4,5-tetrazine (PubChem CID 134097390) has the molecular formula C18H18Cl2N4O4 and a molecular weight of 425.27 g/mol. Its IUPAC name is 3,6-bis(4-chloro-2,5-dimethoxyphenyl)-1,4-dihydro-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3,6-bis(4-chloro-2,5-dimethoxyphenyl)-1,4-dihydro-1,2,4,5-tetrazine
PubChem CID134097390
Molecular FormulaC18H18Cl2N4O4
Molecular Weight425.27 g/mol
Exact Mass424.07
IUPAC Name3,6-bis(4-chloro-2,5-dimethoxyphenyl)-1,4-dihydro-1,2,4,5-tetrazine
SMILESCOc1cc(C2=NNC(c3cc(OC)c(Cl)cc3OC)=NN2)c(OC)cc1Cl
InChIInChI=1S/C18H18Cl2N4O4/c1-25-13-7-11(19)15(27-3)5-9(13)17-21-23-18(24-22-17)10-6-16(28-4)12(20)8-14(10)26-2/h5-8H,1-4H3,(H,21,22)(H,23,24)
InChIKeyXZYKLIOSRUNJQC-UHFFFAOYSA-N
XLogP3.24
TPSA85.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(4-chloro-2,5-dimethoxyphenyl)-1,4-dihydro-1,2,4,5-tetrazine?
The IUPAC name of 3,6-bis(4-chloro-2,5-dimethoxyphenyl)-1,4-dihydro-1,2,4,5-tetrazine (CID 134097390) is 3,6-bis(4-chloro-2,5-dimethoxyphenyl)-1,4-dihydro-1,2,4,5-tetrazine.
What is the SMILES notation for 3,6-bis(4-chloro-2,5-dimethoxyphenyl)-1,4-dihydro-1,2,4,5-tetrazine?
The canonical SMILES for 3,6-bis(4-chloro-2,5-dimethoxyphenyl)-1,4-dihydro-1,2,4,5-tetrazine is COc1cc(C2=NNC(c3cc(OC)c(Cl)cc3OC)=NN2)c(OC)cc1Cl.
What is the InChIKey of 3,6-bis(4-chloro-2,5-dimethoxyphenyl)-1,4-dihydro-1,2,4,5-tetrazine?
The InChIKey is XZYKLIOSRUNJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O4/c1-25-13-7-11(19)15(27-3)5-9(13)17-21-23-18(24-22-17)10-6-16(28-4)12(20)8-14(10)26-2/h5-8H,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 3,6-bis(4-chloro-2,5-dimethoxyphenyl)-1,4-dihydro-1,2,4,5-tetrazine?
3,6-bis(4-chloro-2,5-dimethoxyphenyl)-1,4-dihydro-1,2,4,5-tetrazine has a molecular weight of 425.27 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(4-chloro-2,5-dimethoxyphenyl)-1,4-dihydro-1,2,4,5-tetrazine is sourced from PubChem (CID 134097390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).