1-[2-[2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone

C21H23N3O3S2 — CID 2621470

IUPAC1-[2-[2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSc1nnc(-c2cccs2)n1C[C@H]1CCCO1
InChIInChI=1S/C21H23N3O3S2/c1-15(25)17-7-2-3-8-18(17)27-11-13-29-21-23-22-20(19-9-5-12-28-19)24(21)14-16-6-4-10-26-16/h2-3,5,7-9,12,16H,4,6,10-11,13-14H2,1H3/t16-/m1/s1
InChIKeyHQNDFXRWYMMTDJ-MRXNPFEDSA-N
MW429.57 g/mol
LogP4.56
Rot. Bonds9

About 1-[2-[2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone

1-[2-[2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone (PubChem CID 2621470) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 1-[2-[2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
PubChem CID2621470
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name1-[2-[2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSc1nnc(-c2cccs2)n1C[C@H]1CCCO1
InChIInChI=1S/C21H23N3O3S2/c1-15(25)17-7-2-3-8-18(17)27-11-13-29-21-23-22-20(19-9-5-12-28-19)24(21)14-16-6-4-10-26-16/h2-3,5,7-9,12,16H,4,6,10-11,13-14H2,1H3/t16-/m1/s1
InChIKeyHQNDFXRWYMMTDJ-MRXNPFEDSA-N
XLogP4.56
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3950973
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537525
methyl 2-[[2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 41152547
1-(2,4-dimethylphenyl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55317794
N-[(2-methoxyphenyl)methyl]-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537537
1-(4-fluorophenyl)-4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]butan-1-one
CID 2496966
2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 19725376
N-tert-butyl-2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071869
N-cyclopropyl-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19725395
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16537478
1-(2,4-dihydroxyphenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2079270
N-(4-methylphenyl)-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27525037

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone (CID 2621470) is 1-[2-[2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone is CC(=O)c1ccccc1OCCSc1nnc(-c2cccs2)n1C[C@H]1CCCO1.
What is the InChIKey of 1-[2-[2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone?
The InChIKey is HQNDFXRWYMMTDJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-15(25)17-7-2-3-8-18(17)27-11-13-29-21-23-22-20(19-9-5-12-28-19)24(21)14-16-6-4-10-26-16/h2-3,5,7-9,12,16H,4,6,10-11,13-14H2,1H3/t16-/m1/s1.
What are the key properties of 1-[2-[2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone?
1-[2-[2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone has a molecular weight of 429.57 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone is sourced from PubChem (CID 2621470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).