methane;4-methyl-2-(1H-1,2,4-triazol-5-yldiazenyl)phenol;oxozirconium;hydrochloride

C10H14ClN5O2Zr — CID 137206043

IUPACmethane;4-methyl-2-(1H-1,2,4-triazol-5-yldiazenyl)phenol;oxozirconium;hydrochloride
SMILESC.Cc1ccc(O)c(/N=N/c2ncn[nH]2)c1.Cl.O=[Zr]
InChIInChI=1S/C9H9N5O.CH4.ClH.O.Zr/c1-6-2-3-8(15)7(4-6)12-14-9-10-5-11-13-9;;;;/h2-5,15H,1H3,(H,10,11,13);1H4;1H;;/b14-12+;;;;
InChIKeySGKFQKIEUUVEBZ-MYHMMQNWSA-N
MW362.93 g/mol
LogP3.17
Rot. Bonds2

About methane;4-methyl-2-(1H-1,2,4-triazol-5-yldiazenyl)phenol;oxozirconium;hydrochloride

methane;4-methyl-2-(1H-1,2,4-triazol-5-yldiazenyl)phenol;oxozirconium;hydrochloride (PubChem CID 137206043) has the molecular formula C10H14ClN5O2Zr and a molecular weight of 362.93 g/mol. Its IUPAC name is methane;4-methyl-2-(1H-1,2,4-triazol-5-yldiazenyl)phenol;oxozirconium;hydrochloride.

Molecular Properties

Compound Namemethane;4-methyl-2-(1H-1,2,4-triazol-5-yldiazenyl)phenol;oxozirconium;hydrochloride
PubChem CID137206043
Molecular FormulaC10H14ClN5O2Zr
Molecular Weight362.93 g/mol
Exact Mass360.99
IUPAC Namemethane;4-methyl-2-(1H-1,2,4-triazol-5-yldiazenyl)phenol;oxozirconium;hydrochloride
SMILESC.Cc1ccc(O)c(/N=N/c2ncn[nH]2)c1.Cl.O=[Zr]
InChIInChI=1S/C9H9N5O.CH4.ClH.O.Zr/c1-6-2-3-8(15)7(4-6)12-14-9-10-5-11-13-9;;;;/h2-5,15H,1H3,(H,10,11,13);1H4;1H;;/b14-12+;;;;
InChIKeySGKFQKIEUUVEBZ-MYHMMQNWSA-N
XLogP3.17
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.93
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methane;4-methyl-2-(1H-1,2,4-triazol-5-yldiazenyl)phenol;oxozirconium;hydrochloride?
The IUPAC name of methane;4-methyl-2-(1H-1,2,4-triazol-5-yldiazenyl)phenol;oxozirconium;hydrochloride (CID 137206043) is methane;4-methyl-2-(1H-1,2,4-triazol-5-yldiazenyl)phenol;oxozirconium;hydrochloride.
What is the SMILES notation for methane;4-methyl-2-(1H-1,2,4-triazol-5-yldiazenyl)phenol;oxozirconium;hydrochloride?
The canonical SMILES for methane;4-methyl-2-(1H-1,2,4-triazol-5-yldiazenyl)phenol;oxozirconium;hydrochloride is C.Cc1ccc(O)c(/N=N/c2ncn[nH]2)c1.Cl.O=[Zr].
What is the InChIKey of methane;4-methyl-2-(1H-1,2,4-triazol-5-yldiazenyl)phenol;oxozirconium;hydrochloride?
The InChIKey is SGKFQKIEUUVEBZ-MYHMMQNWSA-N. The full InChI is InChI=1S/C9H9N5O.CH4.ClH.O.Zr/c1-6-2-3-8(15)7(4-6)12-14-9-10-5-11-13-9;;;;/h2-5,15H,1H3,(H,10,11,13);1H4;1H;;/b14-12+;;;;.
What are the key properties of methane;4-methyl-2-(1H-1,2,4-triazol-5-yldiazenyl)phenol;oxozirconium;hydrochloride?
methane;4-methyl-2-(1H-1,2,4-triazol-5-yldiazenyl)phenol;oxozirconium;hydrochloride has a molecular weight of 362.93 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-methyl-2-(1H-1,2,4-triazol-5-yldiazenyl)phenol;oxozirconium;hydrochloride is sourced from PubChem (CID 137206043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).