1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C20H24N4OS — CID 43033449

IUPAC1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1cnnc1SCC(=O)c1cc(C)n(C(C)c2ccccc2)c1C
InChIInChI=1S/C20H24N4OS/c1-5-23-13-21-22-20(23)26-12-19(25)18-11-14(2)24(16(18)4)15(3)17-9-7-6-8-10-17/h6-11,13,15H,5,12H2,1-4H3
InChIKeyJYBOIZSIWKUZOD-UHFFFAOYSA-N
MW368.51 g/mol
LogP4.30
Rot. Bonds7

About 1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 43033449) has the molecular formula C20H24N4OS and a molecular weight of 368.51 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID43033449
Molecular FormulaC20H24N4OS
Molecular Weight368.51 g/mol
Exact Mass368.17
IUPAC Name1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1cnnc1SCC(=O)c1cc(C)n(C(C)c2ccccc2)c1C
InChIInChI=1S/C20H24N4OS/c1-5-23-13-21-22-20(23)26-12-19(25)18-11-14(2)24(16(18)4)15(3)17-9-7-6-8-10-17/h6-11,13,15H,5,12H2,1-4H3
InChIKeyJYBOIZSIWKUZOD-UHFFFAOYSA-N
XLogP4.30
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8786910
1-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7866497
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrol-3-yl]ethanone
CID 8724149
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone
CID 8724150
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone
CID 41272791
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrol-3-yl]ethanone
CID 41183272
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8988266
2-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]ethanone
CID 42988296
1-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 8021857
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2551971
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

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 43033449) is 1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCn1cnnc1SCC(=O)c1cc(C)n(C(C)c2ccccc2)c1C.
What is the InChIKey of 1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is JYBOIZSIWKUZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS/c1-5-23-13-21-22-20(23)26-12-19(25)18-11-14(2)24(16(18)4)15(3)17-9-7-6-8-10-17/h6-11,13,15H,5,12H2,1-4H3.
What are the key properties of 1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 368.51 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 43033449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).