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

C18H24FN5OS — CID 51250456

IUPAC1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(4-fluorophenyl)urea
SMILESCSc1nnc(CCCNC(=O)Nc2ccc(F)cc2)n1C1CCCC1
InChIInChI=1S/C18H24FN5OS/c1-26-18-23-22-16(24(18)15-5-2-3-6-15)7-4-12-20-17(25)21-14-10-8-13(19)9-11-14/h8-11,15H,2-7,12H2,1H3,(H2,20,21,25)
InChIKeyIYLXUQUNCHMWOZ-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.01
Rot. Bonds7

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

1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(4-fluorophenyl)urea (PubChem CID 51250456) has the molecular formula C18H24FN5OS and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(4-fluorophenyl)urea
PubChem CID51250456
Molecular FormulaC18H24FN5OS
Molecular Weight377.49 g/mol
Exact Mass377.17
IUPAC Name1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(4-fluorophenyl)urea
SMILESCSc1nnc(CCCNC(=O)Nc2ccc(F)cc2)n1C1CCCC1
InChIInChI=1S/C18H24FN5OS/c1-26-18-23-22-16(24(18)15-5-2-3-6-15)7-4-12-20-17(25)21-14-10-8-13(19)9-11-14/h8-11,15H,2-7,12H2,1H3,(H2,20,21,25)
InChIKeyIYLXUQUNCHMWOZ-UHFFFAOYSA-N
XLogP4.01
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.01
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(4-fluorophenyl)urea (CID 51250456) is 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(4-fluorophenyl)urea is CSc1nnc(CCCNC(=O)Nc2ccc(F)cc2)n1C1CCCC1.
What is the InChIKey of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(4-fluorophenyl)urea?
The InChIKey is IYLXUQUNCHMWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5OS/c1-26-18-23-22-16(24(18)15-5-2-3-6-15)7-4-12-20-17(25)21-14-10-8-13(19)9-11-14/h8-11,15H,2-7,12H2,1H3,(H2,20,21,25).
What are the key properties of 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(4-fluorophenyl)urea?
1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(4-fluorophenyl)urea has a molecular weight of 377.49 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-cyclopentyl-5-methylsulfanyl-1,2,4-triazol-3-yl)propyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 51250456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).