dicopper;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;triisothiocyanate;dihydrate

C25H19Cu2N11O2S3 — CID 139182269

IUPACdicopper;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;triisothiocyanate;dihydrate
SMILESO.O.[Cu+2].[Cu+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[NH-]n1c(-c2cccc(-c3ccccn3)n2)nnc1-c1cccc(-c2ccccn2)n1
InChIInChI=1S/C22H15N8.3CNS.2Cu.2H2O/c23-30-21(19-11-5-9-17(26-19)15-7-1-3-13-24-15)28-29-22(30)20-12-6-10-18(27-20)16-8-2-4-14-25-16;3*2-1-3;;;;/h1-14,23H;;;;;;2*1H2/q4*-1;2*+2;;
InChIKeyPYRVZZWJRTVMCU-UHFFFAOYSA-N
MW728.80 g/mol
LogP4.66
Rot. Bonds4

About dicopper;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;triisothiocyanate;dihydrate

dicopper;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;triisothiocyanate;dihydrate (PubChem CID 139182269) has the molecular formula C25H19Cu2N11O2S3 and a molecular weight of 728.80 g/mol. Its IUPAC name is dicopper;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;triisothiocyanate;dihydrate.

Molecular Properties

Compound Namedicopper;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;triisothiocyanate;dihydrate
PubChem CID139182269
Molecular FormulaC25H19Cu2N11O2S3
Molecular Weight728.80 g/mol
Exact Mass726.95
IUPAC Namedicopper;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;triisothiocyanate;dihydrate
SMILESO.O.[Cu+2].[Cu+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[NH-]n1c(-c2cccc(-c3ccccn3)n2)nnc1-c1cccc(-c2ccccn2)n1
InChIInChI=1S/C22H15N8.3CNS.2Cu.2H2O/c23-30-21(19-11-5-9-17(26-19)15-7-1-3-13-24-15)28-29-22(30)20-12-6-10-18(27-20)16-8-2-4-14-25-16;3*2-1-3;;;;/h1-14,23H;;;;;;2*1H2/q4*-1;2*+2;;
InChIKeyPYRVZZWJRTVMCU-UHFFFAOYSA-N
XLogP4.66
TPSA235.97 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.80
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Dicopper;acetonitrile;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;bis(trifluoromethanesulfonate);azide
CID 139182270
2-(2,4-Difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 58567868
neodymium;tris(2-pyridin-2-yl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine)
CID 173579329
dysprosium;tris(2-pyridin-2-yl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine)
CID 173579340
tris(2-pyridin-2-yl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine);samarium
CID 173579342
tris(2-pyridin-2-yl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine);terbium
CID 173579346
tris(2-pyridin-2-yl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine);thulium
CID 173579347
europium;tris(2-pyridin-2-yl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine)
CID 173579385
tetrakis[mu-3,5-bis(2-pyridyl)-1,2,4-triazolido]bis[3,5-bis(2-pyridyl)-1,2,4-triazolido]dicopper(I)dicopper(II) dihydrate
CID 139060989
Bis[4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole-kappa^2^N^1^,N^5^]bis(dicyanamido-kappaN^1^)zinc(II)
CID 139062531
Bis[4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole-kappa^2^N^1^,N^5^]bis(dicyanamido-kappaN^1^)cadmium(II)
CID 139062532
Cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);iron(2+)
CID 139133756

Frequently Asked Questions

What is the IUPAC name of dicopper;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;triisothiocyanate;dihydrate?
The IUPAC name of dicopper;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;triisothiocyanate;dihydrate (CID 139182269) is dicopper;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;triisothiocyanate;dihydrate.
What is the SMILES notation for dicopper;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;triisothiocyanate;dihydrate?
The canonical SMILES for dicopper;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;triisothiocyanate;dihydrate is O.O.[Cu+2].[Cu+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[NH-]n1c(-c2cccc(-c3ccccn3)n2)nnc1-c1cccc(-c2ccccn2)n1.
What is the InChIKey of dicopper;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;triisothiocyanate;dihydrate?
The InChIKey is PYRVZZWJRTVMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N8.3CNS.2Cu.2H2O/c23-30-21(19-11-5-9-17(26-19)15-7-1-3-13-24-15)28-29-22(30)20-12-6-10-18(27-20)16-8-2-4-14-25-16;3*2-1-3;;;;/h1-14,23H;;;;;;2*1H2/q4*-1;2*+2;;.
What are the key properties of dicopper;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;triisothiocyanate;dihydrate?
dicopper;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;triisothiocyanate;dihydrate has a molecular weight of 728.80 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;[3,5-bis(6-pyridin-2-yl-2-pyridinyl)-1,2,4-triazol-4-yl]azanide;triisothiocyanate;dihydrate is sourced from PubChem (CID 139182269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).