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

C18H24ClN5OS — CID 51290563

IUPAC1-(2-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea
SMILESCSc1nnc(CCCNC(=O)Nc2ccccc2Cl)n1C1CCCC1
InChIInChI=1S/C18H24ClN5OS/c1-26-18-23-22-16(24(18)13-7-2-3-8-13)11-6-12-20-17(25)21-15-10-5-4-9-14(15)19/h4-5,9-10,13H,2-3,6-8,11-12H2,1H3,(H2,20,21,25)
InChIKeyUJXAJCCCRDJOOZ-UHFFFAOYSA-N
MW393.94 g/mol
LogP4.52
Rot. Bonds7

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

1-(2-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea (PubChem CID 51290563) has the molecular formula C18H24ClN5OS and a molecular weight of 393.94 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea
PubChem CID51290563
Molecular FormulaC18H24ClN5OS
Molecular Weight393.94 g/mol
Exact Mass393.14
IUPAC Name1-(2-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea
SMILESCSc1nnc(CCCNC(=O)Nc2ccccc2Cl)n1C1CCCC1
InChIInChI=1S/C18H24ClN5OS/c1-26-18-23-22-16(24(18)13-7-2-3-8-13)11-6-12-20-17(25)21-15-10-5-4-9-14(15)19/h4-5,9-10,13H,2-3,6-8,11-12H2,1H3,(H2,20,21,25)
InChIKeyUJXAJCCCRDJOOZ-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-(3-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea
CID 51250454
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(4-fluorophenyl)urea
CID 51250456
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]benzamide
CID 51213819
3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propylcarbamoylamino]propanoic acid
CID 122000614
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(1,3-thiazol-2-yl)urea
CID 55536177
5-chloro-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-2-fluorobenzamide
CID 9078913
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(pyridin-3-ylmethyl)urea
CID 51264550
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]pyridine-3-carboxamide
CID 51213813
3-(2-bromophenyl)sulfanyl-N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]propanamide
CID 55913115
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-4-methoxybenzamide
CID 9050478
N-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-thiophen-2-ylpropanamide
CID 78813119

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea (CID 51290563) is 1-(2-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea is CSc1nnc(CCCNC(=O)Nc2ccccc2Cl)n1C1CCCC1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea?
The InChIKey is UJXAJCCCRDJOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5OS/c1-26-18-23-22-16(24(18)13-7-2-3-8-13)11-6-12-20-17(25)21-15-10-5-4-9-14(15)19/h4-5,9-10,13H,2-3,6-8,11-12H2,1H3,(H2,20,21,25).
What are the key properties of 1-(2-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea?
1-(2-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-(2-chlorophenyl)-3-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]urea is sourced from PubChem (CID 51290563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).