1-[5-(4-chlorophenyl)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone

C15H15ClN4OS — CID 535602

IUPAC1-[5-(4-chlorophenyl)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C(c2cccs2)NN1C
InChIInChI=1S/C15H15ClN4OS/c1-10(21)14-18-20(12-7-5-11(16)6-8-12)15(17-19(14)2)13-4-3-9-22-13/h3-9,15,17H,1-2H3
InChIKeyZANUVBIPEITOEV-UHFFFAOYSA-N
MW334.83 g/mol
LogP3.26
Rot. Bonds3

About 1-[5-(4-chlorophenyl)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone

1-[5-(4-chlorophenyl)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone (PubChem CID 535602) has the molecular formula C15H15ClN4OS and a molecular weight of 334.83 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone
PubChem CID535602
Molecular FormulaC15H15ClN4OS
Molecular Weight334.83 g/mol
Exact Mass334.07
IUPAC Name1-[5-(4-chlorophenyl)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C(c2cccs2)NN1C
InChIInChI=1S/C15H15ClN4OS/c1-10(21)14-18-20(12-7-5-11(16)6-8-12)15(17-19(14)2)13-4-3-9-22-13/h3-9,15,17H,1-2H3
InChIKeyZANUVBIPEITOEV-UHFFFAOYSA-N
XLogP3.26
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone?
The IUPAC name of 1-[5-(4-chlorophenyl)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone (CID 535602) is 1-[5-(4-chlorophenyl)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone?
The canonical SMILES for 1-[5-(4-chlorophenyl)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone is CC(=O)C1=NN(c2ccc(Cl)cc2)C(c2cccs2)NN1C.
What is the InChIKey of 1-[5-(4-chlorophenyl)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone?
The InChIKey is ZANUVBIPEITOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4OS/c1-10(21)14-18-20(12-7-5-11(16)6-8-12)15(17-19(14)2)13-4-3-9-22-13/h3-9,15,17H,1-2H3.
What are the key properties of 1-[5-(4-chlorophenyl)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone?
1-[5-(4-chlorophenyl)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone has a molecular weight of 334.83 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazin-3-yl]ethanone is sourced from PubChem (CID 535602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).