7,8-bis(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3,6-dione

C24H13Cl2F3N5O2+ — CID 91543775

IUPAC7,8-bis(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3,6-dione
SMILESO=C1N=[N+]2C(=O)N(Cc3ccc(C(F)(F)F)nc3)N=C2C(c2ccc(Cl)cc2)=C1c1ccc(Cl)cc1
InChIInChI=1S/C24H13Cl2F3N5O2/c25-16-6-2-14(3-7-16)19-20(15-4-8-17(26)9-5-15)22(35)32-34-21(19)31-33(23(34)36)12-13-1-10-18(30-11-13)24(27,28)29/h1-11H,12H2/q+1
InChIKeyHWSFIELQDHLMKF-UHFFFAOYSA-N
MW531.30 g/mol
LogP6.27
Rot. Bonds4

About 7,8-bis(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3,6-dione

7,8-bis(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3,6-dione (PubChem CID 91543775) has the molecular formula C24H13Cl2F3N5O2+ and a molecular weight of 531.30 g/mol. Its IUPAC name is 7,8-bis(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3,6-dione.

Molecular Properties

Compound Name7,8-bis(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3,6-dione
PubChem CID91543775
Molecular FormulaC24H13Cl2F3N5O2+
Molecular Weight531.30 g/mol
Exact Mass530.04
IUPAC Name7,8-bis(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3,6-dione
SMILESO=C1N=[N+]2C(=O)N(Cc3ccc(C(F)(F)F)nc3)N=C2C(c2ccc(Cl)cc2)=C1c1ccc(Cl)cc1
InChIInChI=1S/C24H13Cl2F3N5O2/c25-16-6-2-14(3-7-16)19-20(15-4-8-17(26)9-5-15)22(35)32-34-21(19)31-33(23(34)36)12-13-1-10-18(30-11-13)24(27,28)29/h1-11H,12H2/q+1
InChIKeyHWSFIELQDHLMKF-UHFFFAOYSA-N
XLogP6.27
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.30
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8-bis(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3,6-dione?
The IUPAC name of 7,8-bis(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3,6-dione (CID 91543775) is 7,8-bis(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3,6-dione.
What is the SMILES notation for 7,8-bis(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3,6-dione?
The canonical SMILES for 7,8-bis(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3,6-dione is O=C1N=[N+]2C(=O)N(Cc3ccc(C(F)(F)F)nc3)N=C2C(c2ccc(Cl)cc2)=C1c1ccc(Cl)cc1.
What is the InChIKey of 7,8-bis(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3,6-dione?
The InChIKey is HWSFIELQDHLMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13Cl2F3N5O2/c25-16-6-2-14(3-7-16)19-20(15-4-8-17(26)9-5-15)22(35)32-34-21(19)31-33(23(34)36)12-13-1-10-18(30-11-13)24(27,28)29/h1-11H,12H2/q+1.
What are the key properties of 7,8-bis(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3,6-dione?
7,8-bis(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3,6-dione has a molecular weight of 531.30 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-bis(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-3,6-dione is sourced from PubChem (CID 91543775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).