bis(2,5-bis[3-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole);cadmium(2+);diisothiocyanate

C42H32CdN18O2S2 — CID 139194301

IUPACbis(2,5-bis[3-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole);cadmium(2+);diisothiocyanate
SMILES[Cd+2].[N-]=C=S.[N-]=C=S.c1cc(Cn2cncn2)cc(-c2nnc(-c3cccc(Cn4cncn4)c3)o2)c1.c1cc(Cn2cncn2)cc(-c2nnc(-c3cccc(Cn4cncn4)c3)o2)c1
InChIInChI=1S/2C20H16N8O.2CNS.Cd/c2*1-3-15(9-27-13-21-11-23-27)7-17(5-1)19-25-26-20(29-19)18-6-2-4-16(8-18)10-28-14-22-12-24-28;2*2-1-3;/h2*1-8,11-14H,9-10H2;;;/q;;2*-1;+2
InChIKeyWADQNCQPTNVHEH-UHFFFAOYSA-N
MW997.39 g/mol
LogP6.68
Rot. Bonds12

About bis(2,5-bis[3-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole);cadmium(2+);diisothiocyanate

bis(2,5-bis[3-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole);cadmium(2+);diisothiocyanate (PubChem CID 139194301) has the molecular formula C42H32CdN18O2S2 and a molecular weight of 997.39 g/mol. Its IUPAC name is bis(2,5-bis[3-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole);cadmium(2+);diisothiocyanate.

Molecular Properties

Compound Namebis(2,5-bis[3-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole);cadmium(2+);diisothiocyanate
PubChem CID139194301
Molecular FormulaC42H32CdN18O2S2
Molecular Weight997.39 g/mol
Exact Mass998.14
IUPAC Namebis(2,5-bis[3-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole);cadmium(2+);diisothiocyanate
SMILES[Cd+2].[N-]=C=S.[N-]=C=S.c1cc(Cn2cncn2)cc(-c2nnc(-c3cccc(Cn4cncn4)c3)o2)c1.c1cc(Cn2cncn2)cc(-c2nnc(-c3cccc(Cn4cncn4)c3)o2)c1
InChIInChI=1S/2C20H16N8O.2CNS.Cd/c2*1-3-15(9-27-13-21-11-23-27)7-17(5-1)19-25-26-20(29-19)18-6-2-4-16(8-18)10-28-14-22-12-24-28;2*2-1-3;/h2*1-8,11-14H,9-10H2;;;/q;;2*-1;+2
InChIKeyWADQNCQPTNVHEH-UHFFFAOYSA-N
XLogP6.68
TPSA245.28 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.39
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,5-bis[3-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole);cadmium(2+);diisothiocyanate?
The IUPAC name of bis(2,5-bis[3-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole);cadmium(2+);diisothiocyanate (CID 139194301) is bis(2,5-bis[3-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole);cadmium(2+);diisothiocyanate.
What is the SMILES notation for bis(2,5-bis[3-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole);cadmium(2+);diisothiocyanate?
The canonical SMILES for bis(2,5-bis[3-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole);cadmium(2+);diisothiocyanate is [Cd+2].[N-]=C=S.[N-]=C=S.c1cc(Cn2cncn2)cc(-c2nnc(-c3cccc(Cn4cncn4)c3)o2)c1.c1cc(Cn2cncn2)cc(-c2nnc(-c3cccc(Cn4cncn4)c3)o2)c1.
What is the InChIKey of bis(2,5-bis[3-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole);cadmium(2+);diisothiocyanate?
The InChIKey is WADQNCQPTNVHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H16N8O.2CNS.Cd/c2*1-3-15(9-27-13-21-11-23-27)7-17(5-1)19-25-26-20(29-19)18-6-2-4-16(8-18)10-28-14-22-12-24-28;2*2-1-3;/h2*1-8,11-14H,9-10H2;;;/q;;2*-1;+2.
What are the key properties of bis(2,5-bis[3-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole);cadmium(2+);diisothiocyanate?
bis(2,5-bis[3-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole);cadmium(2+);diisothiocyanate has a molecular weight of 997.39 g/mol, XLogP of 6.68, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-bis[3-(1,2,4-triazol-1-ylmethyl)phenyl]-1,3,4-oxadiazole);cadmium(2+);diisothiocyanate is sourced from PubChem (CID 139194301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).