1-(3-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea

C18H24ClN5OS — CID 51250454

IUPAC1-(3-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea
SMILESCSc1nnc(CCCNC(=O)Nc2cccc(Cl)c2)n1C1CCCC1
InChIInChI=1S/C18H24ClN5OS/c1-26-18-23-22-16(24(18)15-8-2-3-9-15)10-5-11-20-17(25)21-14-7-4-6-13(19)12-14/h4,6-7,12,15H,2-3,5,8-11H2,1H3,(H2,20,21,25)
InChIKeySIWYDDZYAFMSOI-UHFFFAOYSA-N
MW393.94 g/mol
LogP4.52
Rot. Bonds7

About 1-(3-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea

1-(3-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea (PubChem CID 51250454) has the molecular formula C18H24ClN5OS and a molecular weight of 393.94 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea
PubChem CID51250454
Molecular FormulaC18H24ClN5OS
Molecular Weight393.94 g/mol
Exact Mass393.14
IUPAC Name1-(3-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea
SMILESCSc1nnc(CCCNC(=O)Nc2cccc(Cl)c2)n1C1CCCC1
InChIInChI=1S/C18H24ClN5OS/c1-26-18-23-22-16(24(18)15-8-2-3-9-15)10-5-11-20-17(25)21-14-7-4-6-13(19)12-14/h4,6-7,12,15H,2-3,5,8-11H2,1H3,(H2,20,21,25)
InChIKeySIWYDDZYAFMSOI-UHFFFAOYSA-N
XLogP4.52
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 54.52
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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Related Compounds

1-(2-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea
CID 51290563
3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoylamino]propanoic acid
CID 122000614
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(4-fluorophenyl)acetamide
CID 51213824
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 55396089
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]pyridine-3-carboxamide
CID 51213813
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(cyclopropylmethylsulfamoyl)benzamide
CID 55911459
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-thiophen-3-ylpropanamide
CID 55396180
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135652
1-(3-chlorophenyl)-3-[(1-cyclopentyltetrazol-5-yl)methyl]urea
CID 30295842
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-(difluoromethylsulfanyl)pyridine-3-carboxamide
CID 55396362
(4R)-3-benzoyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-1,3-thiazolidine-4-carboxamide
CID 55942254
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55396116

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea (CID 51250454) is 1-(3-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea is CSc1nnc(CCCNC(=O)Nc2cccc(Cl)c2)n1C1CCCC1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea?
The InChIKey is SIWYDDZYAFMSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5OS/c1-26-18-23-22-16(24(18)15-8-2-3-9-15)10-5-11-20-17(25)21-14-7-4-6-13(19)12-14/h4,6-7,12,15H,2-3,5,8-11H2,1H3,(H2,20,21,25).
What are the key properties of 1-(3-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea?
1-(3-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea has a molecular weight of 393.94 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea is sourced from PubChem (CID 51250454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).