butyl 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C19H24ClN3O2S — CID 52891662

IUPACbutyl 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1
InChIInChI=1S/C19H24ClN3O2S/c1-2-3-12-25-17(24)13-26-19-22-21-18(15-10-6-7-11-16(15)20)23(19)14-8-4-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3
InChIKeyFNSPXJNVFKEJCP-UHFFFAOYSA-N
MW393.94 g/mol
LogP5.15
Rot. Bonds8

About butyl 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetate

butyl 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 52891662) has the molecular formula C19H24ClN3O2S and a molecular weight of 393.94 g/mol. Its IUPAC name is butyl 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebutyl 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID52891662
Molecular FormulaC19H24ClN3O2S
Molecular Weight393.94 g/mol
Exact Mass393.13
IUPAC Namebutyl 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1
InChIInChI=1S/C19H24ClN3O2S/c1-2-3-12-25-17(24)13-26-19-22-21-18(15-10-6-7-11-16(15)20)23(19)14-8-4-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3
InChIKeyFNSPXJNVFKEJCP-UHFFFAOYSA-N
XLogP5.15
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.94
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 40753676
N-(tert-butylcarbamoyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500683
N-(4-acetamidophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500782
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9264704
3-(2-chlorophenyl)-4-cyclopentyl-5-[2-(4-fluorophenoxy)ethylsulfanyl]-1,2,4-triazole
CID 7191899
N-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 16571736
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
CID 24566709
3-benzylsulfanyl-5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazole
CID 16500731
N-(2-bromophenyl)-2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16500783
1-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-3-(2-methylpropoxy)propan-2-ol
CID 112796213
methyl (5R)-5-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 97196738
2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
CID 42964777

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of butyl 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 52891662) is butyl 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for butyl 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for butyl 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCCCOC(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1.
What is the InChIKey of butyl 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is FNSPXJNVFKEJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2S/c1-2-3-12-25-17(24)13-26-19-22-21-18(15-10-6-7-11-16(15)20)23(19)14-8-4-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3.
What are the key properties of butyl 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
butyl 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 393.94 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 52891662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).