2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dichloro-1H-pyridazine-3,6-dione

C25H18Cl2N6O2 — CID 139613711

IUPAC2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dichloro-1H-pyridazine-3,6-dione
SMILESO=c1[nH]n(Cc2ccc(-c3ccccc3-c3nnnn3Cc3ccccc3)cc2)c(=O)c(Cl)c1Cl
InChIInChI=1S/C25H18Cl2N6O2/c26-21-22(27)25(35)33(29-24(21)34)15-17-10-12-18(13-11-17)19-8-4-5-9-20(19)23-28-30-31-32(23)14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,29,34)
InChIKeySLZBEJLSRQBGNB-UHFFFAOYSA-N
MW505.37 g/mol
LogP4.26
Rot. Bonds6

About 2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dichloro-1H-pyridazine-3,6-dione

2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dichloro-1H-pyridazine-3,6-dione (PubChem CID 139613711) has the molecular formula C25H18Cl2N6O2 and a molecular weight of 505.37 g/mol. Its IUPAC name is 2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dichloro-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dichloro-1H-pyridazine-3,6-dione
PubChem CID139613711
Molecular FormulaC25H18Cl2N6O2
Molecular Weight505.37 g/mol
Exact Mass504.09
IUPAC Name2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dichloro-1H-pyridazine-3,6-dione
SMILESO=c1[nH]n(Cc2ccc(-c3ccccc3-c3nnnn3Cc3ccccc3)cc2)c(=O)c(Cl)c1Cl
InChIInChI=1S/C25H18Cl2N6O2/c26-21-22(27)25(35)33(29-24(21)34)15-17-10-12-18(13-11-17)19-8-4-5-9-20(19)23-28-30-31-32(23)14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,29,34)
InChIKeySLZBEJLSRQBGNB-UHFFFAOYSA-N
XLogP4.26
TPSA98.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.37
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dichloro-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dichloro-1H-pyridazine-3,6-dione (CID 139613711) is 2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dichloro-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dichloro-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dichloro-1H-pyridazine-3,6-dione is O=c1[nH]n(Cc2ccc(-c3ccccc3-c3nnnn3Cc3ccccc3)cc2)c(=O)c(Cl)c1Cl.
What is the InChIKey of 2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dichloro-1H-pyridazine-3,6-dione?
The InChIKey is SLZBEJLSRQBGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N6O2/c26-21-22(27)25(35)33(29-24(21)34)15-17-10-12-18(13-11-17)19-8-4-5-9-20(19)23-28-30-31-32(23)14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,29,34).
What are the key properties of 2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dichloro-1H-pyridazine-3,6-dione?
2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dichloro-1H-pyridazine-3,6-dione has a molecular weight of 505.37 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(1-benzyltetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dichloro-1H-pyridazine-3,6-dione is sourced from PubChem (CID 139613711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).