1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-methylphenyl)urea

C15H21N5O — CID 72891236

IUPAC1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCCCn2nc(C)nc2C)cc1
InChIInChI=1S/C15H21N5O/c1-11-5-7-14(8-6-11)18-15(21)16-9-4-10-20-13(3)17-12(2)19-20/h5-8H,4,9-10H2,1-3H3,(H2,16,18,21)
InChIKeyCTWSVVUKPKKXKC-UHFFFAOYSA-N
MW287.37 g/mol
LogP2.42
Rot. Bonds5

About 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-methylphenyl)urea

1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-methylphenyl)urea (PubChem CID 72891236) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-methylphenyl)urea
PubChem CID72891236
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCCCn2nc(C)nc2C)cc1
InChIInChI=1S/C15H21N5O/c1-11-5-7-14(8-6-11)18-15(21)16-9-4-10-20-13(3)17-12(2)19-20/h5-8H,4,9-10H2,1-3H3,(H2,16,18,21)
InChIKeyCTWSVVUKPKKXKC-UHFFFAOYSA-N
XLogP2.42
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-methylphenyl)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

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea
CID 72917481
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
CID 72889458
1-(1,4-dimethyl-3-phenylpyrazol-5-yl)-3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]urea
CID 72910619
N-[3-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propylcarbamoylamino]-2-methylphenyl]-2-methoxyacetamide
CID 118783002
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(3-methylcinnolin-5-yl)urea
CID 72885852
1-(4-methylphenyl)-3-(3-sulfamoylpropyl)urea
CID 61131417
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)urea
CID 72911944
1-[3-(diethylamino)propyl]-3-(4-methylphenyl)urea
CID 4604027
1-(4-tert-butylphenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 166207403
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-fluoro-2-hydroxybenzamide
CID 91777209
1-(4-aminobutyl)-3-(4-methylphenyl)urea;hydrochloride
CID 163284843
1-[3-(dimethylamino)propyl]-3-(4-methylphenyl)urea
CID 47103513

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-methylphenyl)urea (CID 72891236) is 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NCCCn2nc(C)nc2C)cc1.
What is the InChIKey of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-methylphenyl)urea?
The InChIKey is CTWSVVUKPKKXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O/c1-11-5-7-14(8-6-11)18-15(21)16-9-4-10-20-13(3)17-12(2)19-20/h5-8H,4,9-10H2,1-3H3,(H2,16,18,21).
What are the key properties of 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-methylphenyl)urea?
1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-methylphenyl)urea has a molecular weight of 287.37 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 72891236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).