2H-benzotriazole;hydron;1,1,3,3-tetramethylurea;hexafluorophosphate

C11H18F6N5OP — CID 174899978

IUPAC2H-benzotriazole;hydron;1,1,3,3-tetramethylurea;hexafluorophosphate
SMILESCN(C)C(=O)N(C)C.F[P-](F)(F)(F)(F)F.[H+].c1ccc2n[nH]nc2c1
InChIInChI=1S/C6H5N3.C5H12N2O.F6P/c1-2-4-6-5(3-1)7-9-8-6;1-6(2)5(8)7(3)4;1-7(2,3,4,5)6/h1-4H,(H,7,8,9);1-4H3;/q;;-1/p+1
InChIKeyGOYXYNDAQKKYGZ-UHFFFAOYSA-O
MW381.26 g/mol
LogP4.68
Rot. Bonds

About 2H-benzotriazole;hydron;1,1,3,3-tetramethylurea;hexafluorophosphate

2H-benzotriazole;hydron;1,1,3,3-tetramethylurea;hexafluorophosphate (PubChem CID 174899978) has the molecular formula C11H18F6N5OP and a molecular weight of 381.26 g/mol. Its IUPAC name is 2H-benzotriazole;hydron;1,1,3,3-tetramethylurea;hexafluorophosphate.

Molecular Properties

Compound Name2H-benzotriazole;hydron;1,1,3,3-tetramethylurea;hexafluorophosphate
PubChem CID174899978
Molecular FormulaC11H18F6N5OP
Molecular Weight381.26 g/mol
Exact Mass381.12
IUPAC Name2H-benzotriazole;hydron;1,1,3,3-tetramethylurea;hexafluorophosphate
SMILESCN(C)C(=O)N(C)C.F[P-](F)(F)(F)(F)F.[H+].c1ccc2n[nH]nc2c1
InChIInChI=1S/C6H5N3.C5H12N2O.F6P/c1-2-4-6-5(3-1)7-9-8-6;1-6(2)5(8)7(3)4;1-7(2,3,4,5)6/h1-4H,(H,7,8,9);1-4H3;/q;;-1/p+1
InChIKeyGOYXYNDAQKKYGZ-UHFFFAOYSA-O
XLogP4.68
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazole;hydron;1,1,3,3-tetramethylurea;hexafluorophosphate?
The IUPAC name of 2H-benzotriazole;hydron;1,1,3,3-tetramethylurea;hexafluorophosphate (CID 174899978) is 2H-benzotriazole;hydron;1,1,3,3-tetramethylurea;hexafluorophosphate.
What is the SMILES notation for 2H-benzotriazole;hydron;1,1,3,3-tetramethylurea;hexafluorophosphate?
The canonical SMILES for 2H-benzotriazole;hydron;1,1,3,3-tetramethylurea;hexafluorophosphate is CN(C)C(=O)N(C)C.F[P-](F)(F)(F)(F)F.[H+].c1ccc2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazole;hydron;1,1,3,3-tetramethylurea;hexafluorophosphate?
The InChIKey is GOYXYNDAQKKYGZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H5N3.C5H12N2O.F6P/c1-2-4-6-5(3-1)7-9-8-6;1-6(2)5(8)7(3)4;1-7(2,3,4,5)6/h1-4H,(H,7,8,9);1-4H3;/q;;-1/p+1.
What are the key properties of 2H-benzotriazole;hydron;1,1,3,3-tetramethylurea;hexafluorophosphate?
2H-benzotriazole;hydron;1,1,3,3-tetramethylurea;hexafluorophosphate has a molecular weight of 381.26 g/mol, XLogP of 4.68, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazole;hydron;1,1,3,3-tetramethylurea;hexafluorophosphate is sourced from PubChem (CID 174899978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).