1-(2,5-dimethoxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C26H26N4O3S — CID 30761000

IUPAC1-(2,5-dimethoxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(OC)c(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C(C)C)c1
InChIInChI=1S/C26H26N4O3S/c1-17(2)20-9-5-6-10-22(20)30-25(18-8-7-13-27-15-18)28-29-26(30)34-16-23(31)21-14-19(32-3)11-12-24(21)33-4/h5-15,17H,16H2,1-4H3
InChIKeyJGXQHUKGWGVFMQ-UHFFFAOYSA-N
MW474.59 g/mol
LogP5.44
Rot. Bonds9

About 1-(2,5-dimethoxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,5-dimethoxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 30761000) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID30761000
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(OC)c(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C(C)C)c1
InChIInChI=1S/C26H26N4O3S/c1-17(2)20-9-5-6-10-22(20)30-25(18-8-7-13-27-15-18)28-29-26(30)34-16-23(31)21-14-19(32-3)11-12-24(21)33-4/h5-15,17H,16H2,1-4H3
InChIKeyJGXQHUKGWGVFMQ-UHFFFAOYSA-N
XLogP5.44
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16526505
1-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2038592
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 31119154
3-[5-[(4-methoxyphenyl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 16578584
tert-butyl 2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 40533877
1-(4-methylpiperazin-1-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112779111
N-(tert-butylcarbamoyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16526503
1-(2,5-dimethoxyphenyl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 42798565
N-phenyl-N-propan-2-yl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2346902
N-(2,5-dimethylpyrazol-3-yl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24570493
N-[(1S)-1-(4-fluorophenyl)ethyl]-N-methyl-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41298299
N-(4-hydroxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27913214

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 30761000) is 1-(2,5-dimethoxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(OC)c(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C(C)C)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is JGXQHUKGWGVFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-17(2)20-9-5-6-10-22(20)30-25(18-8-7-13-27-15-18)28-29-26(30)34-16-23(31)21-14-19(32-3)11-12-24(21)33-4/h5-15,17H,16H2,1-4H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,5-dimethoxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 474.59 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 30761000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).