2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone

C22H25N5O4S2 — CID 4868863

IUPAC2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESCOCCn1c(SCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1-c1ccncc1
InChIInChI=1S/C22H25N5O4S2/c1-31-15-14-27-21(18-8-10-23-11-9-18)24-25-22(27)32-16-20(28)17-4-6-19(7-5-17)33(29,30)26-12-2-3-13-26/h4-11H,2-3,12-16H2,1H3
InChIKeyQZGSQTALUOBAQE-UHFFFAOYSA-N
MW487.61 g/mol
LogP2.75
Rot. Bonds10

About 2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone

2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone (PubChem CID 4868863) has the molecular formula C22H25N5O4S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
PubChem CID4868863
Molecular FormulaC22H25N5O4S2
Molecular Weight487.61 g/mol
Exact Mass487.13
IUPAC Name2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
SMILESCOCCn1c(SCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1-c1ccncc1
InChIInChI=1S/C22H25N5O4S2/c1-31-15-14-27-21(18-8-10-23-11-9-18)24-25-22(27)32-16-20(28)17-4-6-19(7-5-17)33(29,30)26-12-2-3-13-26/h4-11H,2-3,12-16H2,1H3
InChIKeyQZGSQTALUOBAQE-UHFFFAOYSA-N
XLogP2.75
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2340477
2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 17436823
1-(2,5-dimethylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78761549
4-[4-(2-methoxyethyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 47095776
N-(2,6-dichlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35641941
2-(1-methyltetrazol-5-yl)sulfanyl-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 8005917
N-cyclohexyl-N-ethyl-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112780473
N-(cyclohexylmethyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 112842436
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 8852860
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3181210
2-[(4-butyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 3171656
ethyl 2-[[4-methyl-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3737010

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone (CID 4868863) is 2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone is COCCn1c(SCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1-c1ccncc1.
What is the InChIKey of 2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
The InChIKey is QZGSQTALUOBAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S2/c1-31-15-14-27-21(18-8-10-23-11-9-18)24-25-22(27)32-16-20(28)17-4-6-19(7-5-17)33(29,30)26-12-2-3-13-26/h4-11H,2-3,12-16H2,1H3.
What are the key properties of 2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone?
2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone has a molecular weight of 487.61 g/mol, XLogP of 2.75, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 4868863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).