1-N,4-N-bis(3-chlorophenyl)-3,6-dimethyl-1,2,4,5-tetrazine-1,4-dicarboxamide

C18H16Cl2N6O2 — CID 11281544

IUPAC1-N,4-N-bis(3-chlorophenyl)-3,6-dimethyl-1,2,4,5-tetrazine-1,4-dicarboxamide
SMILESCC1=NN(C(=O)Nc2cccc(Cl)c2)C(C)=NN1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H16Cl2N6O2/c1-11-23-26(18(28)22-16-8-4-6-14(20)10-16)12(2)24-25(11)17(27)21-15-7-3-5-13(19)9-15/h3-10H,1-2H3,(H,21,27)(H,22,28)
InChIKeyJYHTVGLROYOOBD-UHFFFAOYSA-N
MW419.27 g/mol
LogP5.04
Rot. Bonds2

About 1-N,4-N-bis(3-chlorophenyl)-3,6-dimethyl-1,2,4,5-tetrazine-1,4-dicarboxamide

1-N,4-N-bis(3-chlorophenyl)-3,6-dimethyl-1,2,4,5-tetrazine-1,4-dicarboxamide (PubChem CID 11281544) has the molecular formula C18H16Cl2N6O2 and a molecular weight of 419.27 g/mol. Its IUPAC name is 1-N,4-N-bis(3-chlorophenyl)-3,6-dimethyl-1,2,4,5-tetrazine-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis(3-chlorophenyl)-3,6-dimethyl-1,2,4,5-tetrazine-1,4-dicarboxamide
PubChem CID11281544
Molecular FormulaC18H16Cl2N6O2
Molecular Weight419.27 g/mol
Exact Mass418.07
IUPAC Name1-N,4-N-bis(3-chlorophenyl)-3,6-dimethyl-1,2,4,5-tetrazine-1,4-dicarboxamide
SMILESCC1=NN(C(=O)Nc2cccc(Cl)c2)C(C)=NN1C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H16Cl2N6O2/c1-11-23-26(18(28)22-16-8-4-6-14(20)10-16)12(2)24-25(11)17(27)21-15-7-3-5-13(19)9-15/h3-10H,1-2H3,(H,21,27)(H,22,28)
InChIKeyJYHTVGLROYOOBD-UHFFFAOYSA-N
XLogP5.04
TPSA89.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.27
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N1,N4-bis(3-chlorophenyl)-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide
CID 11260051
N1,N4-diphenyl-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide
CID 11292679
3-([(3-Chlorophenyl)amino]methyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 135632987
3,6-dimethyl-N1,N4-diphenyl-1,2,4,5-tetrazine-1,4-dicarboxamide
CID 11337054
1,1'-(1,4-Phenylene)bis(3-(3-chlorophenyl)urea)
CID 1259737
N~1~,N~4~-Bis(2-chlorophenyl)-3,6-dimethyl-1,2,4,5-tetrazine-1,4-dicarboxamide
CID 44271580
N~1~,N~4~-Bis(4-chlorophenyl)-3,6-dimethyl-1,2,4,5-tetrazine-1,4-dicarboxamide
CID 44271726
N~1~,N~4~-Bis(3,5-dichlorophenyl)-3,6-dimethyl-1,2,4,5-tetrazine-1,4-dicarboxamide
CID 44271741
3-{[(3-chlorophenyl)amino]methyl}-1-propyl-1H-1,2,4-triazol-5-ol
CID 135632701
N-(4-chlorophenyl)-4-[1-(4-chlorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 137299304
2-(4-chlorophenyl)-5-methyl-3(2H,4H)-1,2,4-triazolone
CID 135578186
2-(2-Chlorophenyl)-5-methyl-1,2-dihydro-3H-1,2,4-triazol-3-one
CID 135578189

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(3-chlorophenyl)-3,6-dimethyl-1,2,4,5-tetrazine-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis(3-chlorophenyl)-3,6-dimethyl-1,2,4,5-tetrazine-1,4-dicarboxamide (CID 11281544) is 1-N,4-N-bis(3-chlorophenyl)-3,6-dimethyl-1,2,4,5-tetrazine-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis(3-chlorophenyl)-3,6-dimethyl-1,2,4,5-tetrazine-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis(3-chlorophenyl)-3,6-dimethyl-1,2,4,5-tetrazine-1,4-dicarboxamide is CC1=NN(C(=O)Nc2cccc(Cl)c2)C(C)=NN1C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-N,4-N-bis(3-chlorophenyl)-3,6-dimethyl-1,2,4,5-tetrazine-1,4-dicarboxamide?
The InChIKey is JYHTVGLROYOOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N6O2/c1-11-23-26(18(28)22-16-8-4-6-14(20)10-16)12(2)24-25(11)17(27)21-15-7-3-5-13(19)9-15/h3-10H,1-2H3,(H,21,27)(H,22,28).
What are the key properties of 1-N,4-N-bis(3-chlorophenyl)-3,6-dimethyl-1,2,4,5-tetrazine-1,4-dicarboxamide?
1-N,4-N-bis(3-chlorophenyl)-3,6-dimethyl-1,2,4,5-tetrazine-1,4-dicarboxamide has a molecular weight of 419.27 g/mol, XLogP of 5.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(3-chlorophenyl)-3,6-dimethyl-1,2,4,5-tetrazine-1,4-dicarboxamide is sourced from PubChem (CID 11281544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).