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

C23H28N4O2S — CID 3898932

IUPAC1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(SCC(=O)c2cc(C)n(CC3CCCO3)c2C)nnc1-c1ccccc1
InChIInChI=1S/C23H28N4O2S/c1-4-26-22(18-9-6-5-7-10-18)24-25-23(26)30-15-21(28)20-13-16(2)27(17(20)3)14-19-11-8-12-29-19/h5-7,9-10,13,19H,4,8,11-12,14-15H2,1-3H3
InChIKeyQJMOBKIMBGJTBG-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.54
Rot. Bonds8

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

1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 3898932) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID3898932
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(SCC(=O)c2cc(C)n(CC3CCCO3)c2C)nnc1-c1ccccc1
InChIInChI=1S/C23H28N4O2S/c1-4-26-22(18-9-6-5-7-10-18)24-25-23(26)30-15-21(28)20-13-16(2)27(17(20)3)14-19-11-8-12-29-19/h5-7,9-10,13,19H,4,8,11-12,14-15H2,1-3H3
InChIKeyQJMOBKIMBGJTBG-UHFFFAOYSA-N
XLogP4.54
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2540942
1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2409335
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 4812107
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4241591
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 4880642
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4883391
1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2122586
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 16506734
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanone
CID 39958898
2-[[5-(4-chlorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 40860770
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 8723164
methyl 2-[[4-(oxolan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3180942

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 3898932) is 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCn1c(SCC(=O)c2cc(C)n(CC3CCCO3)c2C)nnc1-c1ccccc1.
What is the InChIKey of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is QJMOBKIMBGJTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-4-26-22(18-9-6-5-7-10-18)24-25-23(26)30-15-21(28)20-13-16(2)27(17(20)3)14-19-11-8-12-29-19/h5-7,9-10,13,19H,4,8,11-12,14-15H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 424.57 g/mol, XLogP of 4.54, 8 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-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 3898932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).