2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one

C19H26ClN3O2S — CID 60514097

IUPAC2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one
SMILESCCC(=O)C(C)Sc1nnc(COc2ccccc2Cl)n1C(CC)CC
InChIInChI=1S/C19H26ClN3O2S/c1-5-14(6-2)23-18(12-25-17-11-9-8-10-15(17)20)21-22-19(23)26-13(4)16(24)7-3/h8-11,13-14H,5-7,12H2,1-4H3
InChIKeyPVEWKSZKPQBQHP-UHFFFAOYSA-N
MW395.96 g/mol
LogP5.33
Rot. Bonds10

About 2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one

2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one (PubChem CID 60514097) has the molecular formula C19H26ClN3O2S and a molecular weight of 395.96 g/mol. Its IUPAC name is 2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one.

Molecular Properties

Compound Name2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one
PubChem CID60514097
Molecular FormulaC19H26ClN3O2S
Molecular Weight395.96 g/mol
Exact Mass395.14
IUPAC Name2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one
SMILESCCC(=O)C(C)Sc1nnc(COc2ccccc2Cl)n1C(CC)CC
InChIInChI=1S/C19H26ClN3O2S/c1-5-14(6-2)23-18(12-25-17-11-9-8-10-15(17)20)21-22-19(23)26-13(4)16(24)7-3/h8-11,13-14H,5-7,12H2,1-4H3
InChIKeyPVEWKSZKPQBQHP-UHFFFAOYSA-N
XLogP5.33
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.96
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one 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

2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7626054
2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112775721
2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 42966838
2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 55308320
2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 24622032
2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 42119581
2-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 51108351
N-[4-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 55308301
2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 2513854
ethyl 6-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29400345
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 55420325
2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4790297

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one?
The IUPAC name of 2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one (CID 60514097) is 2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one.
What is the SMILES notation for 2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one?
The canonical SMILES for 2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one is CCC(=O)C(C)Sc1nnc(COc2ccccc2Cl)n1C(CC)CC.
What is the InChIKey of 2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one?
The InChIKey is PVEWKSZKPQBQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O2S/c1-5-14(6-2)23-18(12-25-17-11-9-8-10-15(17)20)21-22-19(23)26-13(4)16(24)7-3/h8-11,13-14H,5-7,12H2,1-4H3.
What are the key properties of 2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one?
2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one has a molecular weight of 395.96 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-chlorophenoxy)methyl]-4-pentan-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-3-one is sourced from PubChem (CID 60514097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).