1-(3,4-dimethylphenyl)-3-(1-methylbenzotriazol-5-yl)urea

C16H17N5O — CID 893630

IUPAC1-(3,4-dimethylphenyl)-3-(1-methylbenzotriazol-5-yl)urea
SMILESCc1ccc(NC(=O)Nc2ccc3c(c2)nnn3C)cc1C
InChIInChI=1S/C16H17N5O/c1-10-4-5-12(8-11(10)2)17-16(22)18-13-6-7-15-14(9-13)19-20-21(15)3/h4-9H,1-3H3,(H2,17,18,22)
InChIKeyWGKUNKPKNGMEEF-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.23
Rot. Bonds2

About 1-(3,4-dimethylphenyl)-3-(1-methylbenzotriazol-5-yl)urea

1-(3,4-dimethylphenyl)-3-(1-methylbenzotriazol-5-yl)urea (PubChem CID 893630) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-(1-methylbenzotriazol-5-yl)urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-(1-methylbenzotriazol-5-yl)urea
PubChem CID893630
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name1-(3,4-dimethylphenyl)-3-(1-methylbenzotriazol-5-yl)urea
SMILESCc1ccc(NC(=O)Nc2ccc3c(c2)nnn3C)cc1C
InChIInChI=1S/C16H17N5O/c1-10-4-5-12(8-11(10)2)17-16(22)18-13-6-7-15-14(9-13)19-20-21(15)3/h4-9H,1-3H3,(H2,17,18,22)
InChIKeyWGKUNKPKNGMEEF-UHFFFAOYSA-N
XLogP3.23
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dimethylphenyl)-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

Related Compounds

N-[2-(4-ethylphenyl)benzotriazol-5-yl]propanamide
CID 807146
N-(4-phenylbutyl)-1H-benzo[d][1,2,3]triazole-1-carboxamide
CID 86663116
N-(benzotriazol-1-ylmethyl)-3-methylaniline
CID 838411
3-(benzotriazol-1-yl)-N-(4-methylphenyl)propanamide
CID 863078
1-[2-(cyclohex-1-en-1-yl)ethyl]-3-(1-methyl-1H-benzotriazol-5-yl)urea
CID 893568
1-(2-Fluoro-phenyl)-3-(1-methyl-1H-benzotriazol-5-yl)-urea
CID 900432
4-(5-methylbenzotriazol-1-yl)-N-(2-methylphenyl)piperidine-1-carboxamide
CID 1469707
1-(1-methyl-1H-benzotriazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 894378
1-(4-Dimethylamino-phenyl)-3-(1-methyl-1H-benzotriazol-5-yl)-urea
CID 893987
4-(5-methylbenzotriazol-1-yl)-N-phenylpiperidine-1-carboxamide
CID 1469705
4-(5-methylbenzotriazol-1-yl)-N-(3-methylphenyl)piperidine-1-carboxamide
CID 1469706
US9745307, Example 26
CID 118930316

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-(1-methylbenzotriazol-5-yl)urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-(1-methylbenzotriazol-5-yl)urea (CID 893630) is 1-(3,4-dimethylphenyl)-3-(1-methylbenzotriazol-5-yl)urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-(1-methylbenzotriazol-5-yl)urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-(1-methylbenzotriazol-5-yl)urea is Cc1ccc(NC(=O)Nc2ccc3c(c2)nnn3C)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-(1-methylbenzotriazol-5-yl)urea?
The InChIKey is WGKUNKPKNGMEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-10-4-5-12(8-11(10)2)17-16(22)18-13-6-7-15-14(9-13)19-20-21(15)3/h4-9H,1-3H3,(H2,17,18,22).
What are the key properties of 1-(3,4-dimethylphenyl)-3-(1-methylbenzotriazol-5-yl)urea?
1-(3,4-dimethylphenyl)-3-(1-methylbenzotriazol-5-yl)urea has a molecular weight of 295.35 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-(1-methylbenzotriazol-5-yl)urea is sourced from PubChem (CID 893630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).