2H-benzotriazole;phosphoric acid;1,1,3,3-tetramethylurea

C11H20N5O5P — CID 175312875

IUPAC2H-benzotriazole;phosphoric acid;1,1,3,3-tetramethylurea
SMILESCN(C)C(=O)N(C)C.O=P(O)(O)O.c1ccc2n[nH]nc2c1
InChIInChI=1S/C6H5N3.C5H12N2O.H3O4P/c1-2-4-6-5(3-1)7-9-8-6;1-6(2)5(8)7(3)4;1-5(2,3)4/h1-4H,(H,7,8,9);1-4H3;(H3,1,2,3,4)
InChIKeyRKYNXMAXODMFKW-UHFFFAOYSA-N
MW333.29 g/mol
LogP0.26
Rot. Bonds

About 2H-benzotriazole;phosphoric acid;1,1,3,3-tetramethylurea

2H-benzotriazole;phosphoric acid;1,1,3,3-tetramethylurea (PubChem CID 175312875) has the molecular formula C11H20N5O5P and a molecular weight of 333.29 g/mol. Its IUPAC name is 2H-benzotriazole;phosphoric acid;1,1,3,3-tetramethylurea.

Molecular Properties

Compound Name2H-benzotriazole;phosphoric acid;1,1,3,3-tetramethylurea
PubChem CID175312875
Molecular FormulaC11H20N5O5P
Molecular Weight333.29 g/mol
Exact Mass333.12
IUPAC Name2H-benzotriazole;phosphoric acid;1,1,3,3-tetramethylurea
SMILESCN(C)C(=O)N(C)C.O=P(O)(O)O.c1ccc2n[nH]nc2c1
InChIInChI=1S/C6H5N3.C5H12N2O.H3O4P/c1-2-4-6-5(3-1)7-9-8-6;1-6(2)5(8)7(3)4;1-5(2,3)4/h1-4H,(H,7,8,9);1-4H3;(H3,1,2,3,4)
InChIKeyRKYNXMAXODMFKW-UHFFFAOYSA-N
XLogP0.26
TPSA142.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2H-benzotriazole;phosphoric acid;1,1,3,3-tetramethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazole;phosphoric acid;1,1,3,3-tetramethylurea?
The IUPAC name of 2H-benzotriazole;phosphoric acid;1,1,3,3-tetramethylurea (CID 175312875) is 2H-benzotriazole;phosphoric acid;1,1,3,3-tetramethylurea.
What is the SMILES notation for 2H-benzotriazole;phosphoric acid;1,1,3,3-tetramethylurea?
The canonical SMILES for 2H-benzotriazole;phosphoric acid;1,1,3,3-tetramethylurea is CN(C)C(=O)N(C)C.O=P(O)(O)O.c1ccc2n[nH]nc2c1.
What is the InChIKey of 2H-benzotriazole;phosphoric acid;1,1,3,3-tetramethylurea?
The InChIKey is RKYNXMAXODMFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3.C5H12N2O.H3O4P/c1-2-4-6-5(3-1)7-9-8-6;1-6(2)5(8)7(3)4;1-5(2,3)4/h1-4H,(H,7,8,9);1-4H3;(H3,1,2,3,4).
What are the key properties of 2H-benzotriazole;phosphoric acid;1,1,3,3-tetramethylurea?
2H-benzotriazole;phosphoric acid;1,1,3,3-tetramethylurea has a molecular weight of 333.29 g/mol, XLogP of 0.26, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazole;phosphoric acid;1,1,3,3-tetramethylurea is sourced from PubChem (CID 175312875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).