1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C20H24N4O2S — CID 17425915

IUPAC1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cccc(-n2cnnc2SCC(=O)c2cc(C)n(C(C)C)c2C)c1
InChIInChI=1S/C20H24N4O2S/c1-13(2)24-14(3)9-18(15(24)4)19(25)11-27-20-22-21-12-23(20)16-7-6-8-17(10-16)26-5/h6-10,12-13H,11H2,1-5H3
InChIKeyIXDCGIJWFHAOKF-UHFFFAOYSA-N
MW384.51 g/mol
LogP4.25
Rot. Bonds7

About 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 17425915) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID17425915
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1cccc(-n2cnnc2SCC(=O)c2cc(C)n(C(C)C)c2C)c1
InChIInChI=1S/C20H24N4O2S/c1-13(2)24-14(3)9-18(15(24)4)19(25)11-27-20-22-21-12-23(20)16-7-6-8-17(10-16)26-5/h6-10,12-13H,11H2,1-5H3
InChIKeyIXDCGIJWFHAOKF-UHFFFAOYSA-N
XLogP4.25
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8786910
2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2089976
2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 7902220
methyl 4-[2,5-dimethyl-3-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrol-1-yl]benzoate
CID 4819770
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2460336
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 18129203
methyl (2S)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7902783
2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 17454404
2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 40579299
1-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7866515
1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41424645
2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 25340389

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 17425915) is 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1cccc(-n2cnnc2SCC(=O)c2cc(C)n(C(C)C)c2C)c1.
What is the InChIKey of 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is IXDCGIJWFHAOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-13(2)24-14(3)9-18(15(24)4)19(25)11-27-20-22-21-12-23(20)16-7-6-8-17(10-16)26-5/h6-10,12-13H,11H2,1-5H3.
What are the key properties of 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 384.51 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 17425915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).