1-(2-methoxyethyl)-3-(1-methylbenzotriazol-5-yl)urea

C11H15N5O2 — CID 3609195

IUPAC1-(2-methoxyethyl)-3-(1-methylbenzotriazol-5-yl)urea
SMILESCOCCNC(=O)Nc1ccc2c(c1)nnn2C
InChIInChI=1S/C11H15N5O2/c1-16-10-4-3-8(7-9(10)14-15-16)13-11(17)12-5-6-18-2/h3-4,7H,5-6H2,1-2H3,(H2,12,13,17)
InChIKeyDYURSJFDBLPEIB-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.74
Rot. Bonds4

About 1-(2-methoxyethyl)-3-(1-methylbenzotriazol-5-yl)urea

1-(2-methoxyethyl)-3-(1-methylbenzotriazol-5-yl)urea (PubChem CID 3609195) has the molecular formula C11H15N5O2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(1-methylbenzotriazol-5-yl)urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(1-methylbenzotriazol-5-yl)urea
PubChem CID3609195
Molecular FormulaC11H15N5O2
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name1-(2-methoxyethyl)-3-(1-methylbenzotriazol-5-yl)urea
SMILESCOCCNC(=O)Nc1ccc2c(c1)nnn2C
InChIInChI=1S/C11H15N5O2/c1-16-10-4-3-8(7-9(10)14-15-16)13-11(17)12-5-6-18-2/h3-4,7H,5-6H2,1-2H3,(H2,12,13,17)
InChIKeyDYURSJFDBLPEIB-UHFFFAOYSA-N
XLogP0.74
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-(1-methylbenzotriazol-5-yl)urea?
The IUPAC name of 1-(2-methoxyethyl)-3-(1-methylbenzotriazol-5-yl)urea (CID 3609195) is 1-(2-methoxyethyl)-3-(1-methylbenzotriazol-5-yl)urea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(1-methylbenzotriazol-5-yl)urea?
The canonical SMILES for 1-(2-methoxyethyl)-3-(1-methylbenzotriazol-5-yl)urea is COCCNC(=O)Nc1ccc2c(c1)nnn2C.
What is the InChIKey of 1-(2-methoxyethyl)-3-(1-methylbenzotriazol-5-yl)urea?
The InChIKey is DYURSJFDBLPEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2/c1-16-10-4-3-8(7-9(10)14-15-16)13-11(17)12-5-6-18-2/h3-4,7H,5-6H2,1-2H3,(H2,12,13,17).
What are the key properties of 1-(2-methoxyethyl)-3-(1-methylbenzotriazol-5-yl)urea?
1-(2-methoxyethyl)-3-(1-methylbenzotriazol-5-yl)urea has a molecular weight of 249.27 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-(1-methylbenzotriazol-5-yl)urea is sourced from PubChem (CID 3609195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).