1-[2-(cyclohexen-1-yl)ethyl]-3-(1-methylbenzotriazol-5-yl)urea

C16H21N5O — CID 893568

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-(1-methylbenzotriazol-5-yl)urea
SMILESCn1nnc2cc(NC(=O)NCCC3=CCCCC3)ccc21
InChIInChI=1S/C16H21N5O/c1-21-15-8-7-13(11-14(15)19-20-21)18-16(22)17-10-9-12-5-3-2-4-6-12/h5,7-8,11H,2-4,6,9-10H2,1H3,(H2,17,18,22)
InChIKeyZKBAAVYCTVQOHT-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.98
Rot. Bonds4

About 1-[2-(cyclohexen-1-yl)ethyl]-3-(1-methylbenzotriazol-5-yl)urea

1-[2-(cyclohexen-1-yl)ethyl]-3-(1-methylbenzotriazol-5-yl)urea (PubChem CID 893568) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-(1-methylbenzotriazol-5-yl)urea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-(1-methylbenzotriazol-5-yl)urea
PubChem CID893568
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-(1-methylbenzotriazol-5-yl)urea
SMILESCn1nnc2cc(NC(=O)NCCC3=CCCCC3)ccc21
InChIInChI=1S/C16H21N5O/c1-21-15-8-7-13(11-14(15)19-20-21)18-16(22)17-10-9-12-5-3-2-4-6-12/h5,7-8,11H,2-4,6,9-10H2,1H3,(H2,17,18,22)
InChIKeyZKBAAVYCTVQOHT-UHFFFAOYSA-N
XLogP2.98
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(cyclohexen-1-yl)ethyl]-3-(1-methylbenzotriazol-5-yl)urea 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 1-[2-(cyclohexen-1-yl)ethyl]-3-(1-methylbenzotriazol-5-yl)urea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(1-methylbenzotriazol-5-yl)urea (CID 893568) is 1-[2-(cyclohexen-1-yl)ethyl]-3-(1-methylbenzotriazol-5-yl)urea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-(1-methylbenzotriazol-5-yl)urea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-(1-methylbenzotriazol-5-yl)urea is Cn1nnc2cc(NC(=O)NCCC3=CCCCC3)ccc21.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-(1-methylbenzotriazol-5-yl)urea?
The InChIKey is ZKBAAVYCTVQOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-21-15-8-7-13(11-14(15)19-20-21)18-16(22)17-10-9-12-5-3-2-4-6-12/h5,7-8,11H,2-4,6,9-10H2,1H3,(H2,17,18,22).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-(1-methylbenzotriazol-5-yl)urea?
1-[2-(cyclohexen-1-yl)ethyl]-3-(1-methylbenzotriazol-5-yl)urea has a molecular weight of 299.38 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-(1-methylbenzotriazol-5-yl)urea is sourced from PubChem (CID 893568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).