1-[4-[2-hydroxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]-3-methoxyphenyl]ethanone

C22H26N4O5S — CID 24580259

IUPAC1-[4-[2-hydroxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOCCn1c(SCC(O)COc2ccc(C(C)=O)cc2OC)nnc1-c1ccncc1
InChIInChI=1S/C22H26N4O5S/c1-15(27)17-4-5-19(20(12-17)30-3)31-13-18(28)14-32-22-25-24-21(26(22)10-11-29-2)16-6-8-23-9-7-16/h4-9,12,18,28H,10-11,13-14H2,1-3H3
InChIKeyCVHUMSKPOCWZNQ-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.73
Rot. Bonds12

About 1-[4-[2-hydroxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]-3-methoxyphenyl]ethanone

1-[4-[2-hydroxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]-3-methoxyphenyl]ethanone (PubChem CID 24580259) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]-3-methoxyphenyl]ethanone
PubChem CID24580259
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name1-[4-[2-hydroxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]-3-methoxyphenyl]ethanone
SMILESCOCCn1c(SCC(O)COc2ccc(C(C)=O)cc2OC)nnc1-c1ccncc1
InChIInChI=1S/C22H26N4O5S/c1-15(27)17-4-5-19(20(12-17)30-3)31-13-18(28)14-32-22-25-24-21(26(22)10-11-29-2)16-6-8-23-9-7-16/h4-9,12,18,28H,10-11,13-14H2,1-3H3
InChIKeyCVHUMSKPOCWZNQ-UHFFFAOYSA-N
XLogP2.73
TPSA108.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[2-hydroxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]-3-methoxyphenyl]ethanone with MolForge

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Related Compounds

1-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 24580127
N-(3-acetylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9362831
1-[4-methoxy-3-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 7235212
1-[4-[2-hydroxy-3-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylpropoxy]-3-methoxyphenyl]ethanone
CID 24578316
1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2340477
1-[4-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 24579711
4-[4-(2-methoxyethyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 47095776
1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]-3-methoxyphenyl]ethanone
CID 24579905
1-[4-[3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 24579831
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 24580225
1-[4-[(2R)-2-hydroxy-3-pyrazol-1-ylpropoxy]-3-methoxyphenyl]ethanone
CID 7444923
1-(2,5-dimethylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78761549

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]-3-methoxyphenyl]ethanone?
The IUPAC name of 1-[4-[2-hydroxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]-3-methoxyphenyl]ethanone (CID 24580259) is 1-[4-[2-hydroxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[2-hydroxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]-3-methoxyphenyl]ethanone?
The canonical SMILES for 1-[4-[2-hydroxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]-3-methoxyphenyl]ethanone is COCCn1c(SCC(O)COc2ccc(C(C)=O)cc2OC)nnc1-c1ccncc1.
What is the InChIKey of 1-[4-[2-hydroxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]-3-methoxyphenyl]ethanone?
The InChIKey is CVHUMSKPOCWZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-15(27)17-4-5-19(20(12-17)30-3)31-13-18(28)14-32-22-25-24-21(26(22)10-11-29-2)16-6-8-23-9-7-16/h4-9,12,18,28H,10-11,13-14H2,1-3H3.
What are the key properties of 1-[4-[2-hydroxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]-3-methoxyphenyl]ethanone?
1-[4-[2-hydroxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]-3-methoxyphenyl]ethanone has a molecular weight of 458.54 g/mol, XLogP of 2.73, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]-3-methoxyphenyl]ethanone is sourced from PubChem (CID 24580259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).