bis(1H-1,2,4-triazol-4-ium-3,5-diamine);selenate;dihydrate

C4H16N10O6Se — CID 139198338

IUPACbis(1H-1,2,4-triazol-4-ium-3,5-diamine);selenate;dihydrate
SMILESNc1n[nH]c(N)[nH+]1.Nc1n[nH]c(N)[nH+]1.O.O.O=[Se](=O)([O-])[O-]
InChIInChI=1S/2C2H5N5.H2O4Se.2H2O/c2*3-1-5-2(4)7-6-1;1-5(2,3)4;;/h2*(H5,3,4,5,6,7);(H2,1,2,3,4);2*1H2
InChIKeyRBUAZQXPGMYMJB-UHFFFAOYSA-N
MW379.20 g/mol
LogP-7.87
Rot. Bonds

About bis(1H-1,2,4-triazol-4-ium-3,5-diamine);selenate;dihydrate

bis(1H-1,2,4-triazol-4-ium-3,5-diamine);selenate;dihydrate (PubChem CID 139198338) has the molecular formula C4H16N10O6Se and a molecular weight of 379.20 g/mol. Its IUPAC name is bis(1H-1,2,4-triazol-4-ium-3,5-diamine);selenate;dihydrate.

Molecular Properties

Compound Namebis(1H-1,2,4-triazol-4-ium-3,5-diamine);selenate;dihydrate
PubChem CID139198338
Molecular FormulaC4H16N10O6Se
Molecular Weight379.20 g/mol
Exact Mass380.04
IUPAC Namebis(1H-1,2,4-triazol-4-ium-3,5-diamine);selenate;dihydrate
SMILESNc1n[nH]c(N)[nH+]1.Nc1n[nH]c(N)[nH+]1.O.O.O=[Se](=O)([O-])[O-]
InChIInChI=1S/2C2H5N5.H2O4Se.2H2O/c2*3-1-5-2(4)7-6-1;1-5(2,3)4;;/h2*(H5,3,4,5,6,7);(H2,1,2,3,4);2*1H2
InChIKeyRBUAZQXPGMYMJB-UHFFFAOYSA-N
XLogP-7.87
TPSA332.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.20
LogP ≤ 5-7.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1H-1,2,4-triazol-4-ium-3,5-diamine);selenate;dihydrate?
The IUPAC name of bis(1H-1,2,4-triazol-4-ium-3,5-diamine);selenate;dihydrate (CID 139198338) is bis(1H-1,2,4-triazol-4-ium-3,5-diamine);selenate;dihydrate.
What is the SMILES notation for bis(1H-1,2,4-triazol-4-ium-3,5-diamine);selenate;dihydrate?
The canonical SMILES for bis(1H-1,2,4-triazol-4-ium-3,5-diamine);selenate;dihydrate is Nc1n[nH]c(N)[nH+]1.Nc1n[nH]c(N)[nH+]1.O.O.O=[Se](=O)([O-])[O-].
What is the InChIKey of bis(1H-1,2,4-triazol-4-ium-3,5-diamine);selenate;dihydrate?
The InChIKey is RBUAZQXPGMYMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H5N5.H2O4Se.2H2O/c2*3-1-5-2(4)7-6-1;1-5(2,3)4;;/h2*(H5,3,4,5,6,7);(H2,1,2,3,4);2*1H2.
What are the key properties of bis(1H-1,2,4-triazol-4-ium-3,5-diamine);selenate;dihydrate?
bis(1H-1,2,4-triazol-4-ium-3,5-diamine);selenate;dihydrate has a molecular weight of 379.20 g/mol, XLogP of -7.87, 0 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-1,2,4-triazol-4-ium-3,5-diamine);selenate;dihydrate is sourced from PubChem (CID 139198338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).