1-(3-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)urea

C14H12ClN5O — CID 893344

IUPAC1-(3-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)urea
SMILESCn1nnc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21
InChIInChI=1S/C14H12ClN5O/c1-20-13-6-5-11(8-12(13)18-19-20)17-14(21)16-10-4-2-3-9(15)7-10/h2-8H,1H3,(H2,16,17,21)
InChIKeyJFJKOAHMOHTJTL-UHFFFAOYSA-N
MW301.74 g/mol
LogP3.27
Rot. Bonds2

About 1-(3-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)urea

1-(3-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)urea (PubChem CID 893344) has the molecular formula C14H12ClN5O and a molecular weight of 301.74 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)urea
PubChem CID893344
Molecular FormulaC14H12ClN5O
Molecular Weight301.74 g/mol
Exact Mass301.07
IUPAC Name1-(3-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)urea
SMILESCn1nnc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21
InChIInChI=1S/C14H12ClN5O/c1-20-13-6-5-11(8-12(13)18-19-20)17-14(21)16-10-4-2-3-9(15)7-10/h2-8H,1H3,(H2,16,17,21)
InChIKeyJFJKOAHMOHTJTL-UHFFFAOYSA-N
XLogP3.27
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(3-chlorophenyl)-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-(3-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)urea?
The IUPAC name of 1-(3-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)urea (CID 893344) is 1-(3-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)urea is Cn1nnc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21.
What is the InChIKey of 1-(3-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)urea?
The InChIKey is JFJKOAHMOHTJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O/c1-20-13-6-5-11(8-12(13)18-19-20)17-14(21)16-10-4-2-3-9(15)7-10/h2-8H,1H3,(H2,16,17,21).
What are the key properties of 1-(3-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)urea?
1-(3-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)urea has a molecular weight of 301.74 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)urea is sourced from PubChem (CID 893344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).