benzotriazol-1-yl N-ethyl-2-(methylamino)ethanimidate;1H-indazole-3-carboxylic acid;hexafluorophosphate

C19H21F6N7O3P- — CID 158310417

IUPACbenzotriazol-1-yl N-ethyl-2-(methylamino)ethanimidate;1H-indazole-3-carboxylic acid;hexafluorophosphate
SMILESCC/N=C(\CNC)On1nnc2ccccc21.F[P-](F)(F)(F)(F)F.O=C(O)c1n[nH]c2ccccc12
InChIInChI=1S/C11H15N5O.C8H6N2O2.F6P/c1-3-13-11(8-12-2)17-16-10-7-5-4-6-9(10)14-15-16;11-8(12)7-5-3-1-2-4-6(5)9-10-7;1-7(2,3,4,5)6/h4-7,12H,3,8H2,1-2H3;1-4H,(H,9,10)(H,11,12);/q;;-1/b13-11+;;
InChIKeyCTGVBTCJGAJEBE-UAIOKUCGSA-N
MW540.39 g/mol
LogP5.14
Rot. Bonds5

About benzotriazol-1-yl N-ethyl-2-(methylamino)ethanimidate;1H-indazole-3-carboxylic acid;hexafluorophosphate

benzotriazol-1-yl N-ethyl-2-(methylamino)ethanimidate;1H-indazole-3-carboxylic acid;hexafluorophosphate (PubChem CID 158310417) has the molecular formula C19H21F6N7O3P- and a molecular weight of 540.39 g/mol. Its IUPAC name is benzotriazol-1-yl N-ethyl-2-(methylamino)ethanimidate;1H-indazole-3-carboxylic acid;hexafluorophosphate.

Molecular Properties

Compound Namebenzotriazol-1-yl N-ethyl-2-(methylamino)ethanimidate;1H-indazole-3-carboxylic acid;hexafluorophosphate
PubChem CID158310417
Molecular FormulaC19H21F6N7O3P-
Molecular Weight540.39 g/mol
Exact Mass540.14
IUPAC Namebenzotriazol-1-yl N-ethyl-2-(methylamino)ethanimidate;1H-indazole-3-carboxylic acid;hexafluorophosphate
SMILESCC/N=C(\CNC)On1nnc2ccccc21.F[P-](F)(F)(F)(F)F.O=C(O)c1n[nH]c2ccccc12
InChIInChI=1S/C11H15N5O.C8H6N2O2.F6P/c1-3-13-11(8-12-2)17-16-10-7-5-4-6-9(10)14-15-16;11-8(12)7-5-3-1-2-4-6(5)9-10-7;1-7(2,3,4,5)6/h4-7,12H,3,8H2,1-2H3;1-4H,(H,9,10)(H,11,12);/q;;-1/b13-11+;;
InChIKeyCTGVBTCJGAJEBE-UAIOKUCGSA-N
XLogP5.14
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.39
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl N-ethyl-2-(methylamino)ethanimidate;1H-indazole-3-carboxylic acid;hexafluorophosphate?
The IUPAC name of benzotriazol-1-yl N-ethyl-2-(methylamino)ethanimidate;1H-indazole-3-carboxylic acid;hexafluorophosphate (CID 158310417) is benzotriazol-1-yl N-ethyl-2-(methylamino)ethanimidate;1H-indazole-3-carboxylic acid;hexafluorophosphate.
What is the SMILES notation for benzotriazol-1-yl N-ethyl-2-(methylamino)ethanimidate;1H-indazole-3-carboxylic acid;hexafluorophosphate?
The canonical SMILES for benzotriazol-1-yl N-ethyl-2-(methylamino)ethanimidate;1H-indazole-3-carboxylic acid;hexafluorophosphate is CC/N=C(\CNC)On1nnc2ccccc21.F[P-](F)(F)(F)(F)F.O=C(O)c1n[nH]c2ccccc12.
What is the InChIKey of benzotriazol-1-yl N-ethyl-2-(methylamino)ethanimidate;1H-indazole-3-carboxylic acid;hexafluorophosphate?
The InChIKey is CTGVBTCJGAJEBE-UAIOKUCGSA-N. The full InChI is InChI=1S/C11H15N5O.C8H6N2O2.F6P/c1-3-13-11(8-12-2)17-16-10-7-5-4-6-9(10)14-15-16;11-8(12)7-5-3-1-2-4-6(5)9-10-7;1-7(2,3,4,5)6/h4-7,12H,3,8H2,1-2H3;1-4H,(H,9,10)(H,11,12);/q;;-1/b13-11+;;.
What are the key properties of benzotriazol-1-yl N-ethyl-2-(methylamino)ethanimidate;1H-indazole-3-carboxylic acid;hexafluorophosphate?
benzotriazol-1-yl N-ethyl-2-(methylamino)ethanimidate;1H-indazole-3-carboxylic acid;hexafluorophosphate has a molecular weight of 540.39 g/mol, XLogP of 5.14, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl N-ethyl-2-(methylamino)ethanimidate;1H-indazole-3-carboxylic acid;hexafluorophosphate is sourced from PubChem (CID 158310417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).