1-[2-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone

C23H26N4O2S — CID 16565392

IUPAC1-[2-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSc1nnc(N2CCCC2)n1-c1ccc(C)cc1
InChIInChI=1S/C23H26N4O2S/c1-17-9-11-19(12-10-17)27-22(26-13-5-6-14-26)24-25-23(27)30-16-15-29-21-8-4-3-7-20(21)18(2)28/h3-4,7-12H,5-6,13-16H2,1-2H3
InChIKeyMNRNTSLQBLKYDW-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.55
Rot. Bonds8

About 1-[2-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone

1-[2-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone (PubChem CID 16565392) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-[2-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
PubChem CID16565392
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name1-[2-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSc1nnc(N2CCCC2)n1-c1ccc(C)cc1
InChIInChI=1S/C23H26N4O2S/c1-17-9-11-19(12-10-17)27-22(26-13-5-6-14-26)24-25-23(27)30-16-15-29-21-8-4-3-7-20(21)18(2)28/h3-4,7-12H,5-6,13-16H2,1-2H3
InChIKeyMNRNTSLQBLKYDW-UHFFFAOYSA-N
XLogP4.55
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 110932390
N-(2-ethoxyphenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55425639
4-[5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
CID 55847327
N-(benzylcarbamoyl)-3-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55484643
2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 55404282
N-(1-methoxypropan-2-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46610078
1-[2-[2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]ethanone
CID 112784359
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25332135
3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazole
CID 126108109
4-[5-[2-(2-fluorophenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]morpholine
CID 27627064
2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 55541373
1-[2-[2-(2,4-dimethylphenyl)sulfanylethoxy]phenyl]ethanone
CID 43413802

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone (CID 16565392) is 1-[2-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone is CC(=O)c1ccccc1OCCSc1nnc(N2CCCC2)n1-c1ccc(C)cc1.
What is the InChIKey of 1-[2-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone?
The InChIKey is MNRNTSLQBLKYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-17-9-11-19(12-10-17)27-22(26-13-5-6-14-26)24-25-23(27)30-16-15-29-21-8-4-3-7-20(21)18(2)28/h3-4,7-12H,5-6,13-16H2,1-2H3.
What are the key properties of 1-[2-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone?
1-[2-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone has a molecular weight of 422.55 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone is sourced from PubChem (CID 16565392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).