2H-benzotriazol-4-ol;1,1,3,3-tetramethylurea

C11H17N5O2 — CID 174414010

IUPAC2H-benzotriazol-4-ol;1,1,3,3-tetramethylurea
SMILESCN(C)C(=O)N(C)C.Oc1cccc2n[nH]nc12
InChIInChI=1S/C6H5N3O.C5H12N2O/c10-5-3-1-2-4-6(5)8-9-7-4;1-6(2)5(8)7(3)4/h1-3,10H,(H,7,8,9);1-4H3
InChIKeyJTXMWXMDTMSBMW-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.89
Rot. Bonds

About 2H-benzotriazol-4-ol;1,1,3,3-tetramethylurea

2H-benzotriazol-4-ol;1,1,3,3-tetramethylurea (PubChem CID 174414010) has the molecular formula C11H17N5O2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2H-benzotriazol-4-ol;1,1,3,3-tetramethylurea.

Molecular Properties

Compound Name2H-benzotriazol-4-ol;1,1,3,3-tetramethylurea
PubChem CID174414010
Molecular FormulaC11H17N5O2
Molecular Weight251.29 g/mol
Exact Mass251.14
IUPAC Name2H-benzotriazol-4-ol;1,1,3,3-tetramethylurea
SMILESCN(C)C(=O)N(C)C.Oc1cccc2n[nH]nc12
InChIInChI=1S/C6H5N3O.C5H12N2O/c10-5-3-1-2-4-6(5)8-9-7-4;1-6(2)5(8)7(3)4/h1-3,10H,(H,7,8,9);1-4H3
InChIKeyJTXMWXMDTMSBMW-UHFFFAOYSA-N
XLogP0.89
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-4-ol;1,1,3,3-tetramethylurea?
The IUPAC name of 2H-benzotriazol-4-ol;1,1,3,3-tetramethylurea (CID 174414010) is 2H-benzotriazol-4-ol;1,1,3,3-tetramethylurea.
What is the SMILES notation for 2H-benzotriazol-4-ol;1,1,3,3-tetramethylurea?
The canonical SMILES for 2H-benzotriazol-4-ol;1,1,3,3-tetramethylurea is CN(C)C(=O)N(C)C.Oc1cccc2n[nH]nc12.
What is the InChIKey of 2H-benzotriazol-4-ol;1,1,3,3-tetramethylurea?
The InChIKey is JTXMWXMDTMSBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O.C5H12N2O/c10-5-3-1-2-4-6(5)8-9-7-4;1-6(2)5(8)7(3)4/h1-3,10H,(H,7,8,9);1-4H3.
What are the key properties of 2H-benzotriazol-4-ol;1,1,3,3-tetramethylurea?
2H-benzotriazol-4-ol;1,1,3,3-tetramethylurea has a molecular weight of 251.29 g/mol, XLogP of 0.89, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-4-ol;1,1,3,3-tetramethylurea is sourced from PubChem (CID 174414010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).