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

C26H27N5O2S — CID 3386810

IUPAC1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)c(C)n1CC1CCCO1
InChIInChI=1S/C26H27N5O2S/c1-18-14-23(19(2)30(18)16-22-11-7-13-33-22)24(32)17-34-26-29-28-25(20-8-6-12-27-15-20)31(26)21-9-4-3-5-10-21/h3-6,8-10,12,14-15,22H,7,11,13,16-17H2,1-2H3
InChIKeyZTLBKPYEYUUKGG-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.90
Rot. Bonds8

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

1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 3386810) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID3386810
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC Name1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)c(C)n1CC1CCCO1
InChIInChI=1S/C26H27N5O2S/c1-18-14-23(19(2)30(18)16-22-11-7-13-33-22)24(32)17-34-26-29-28-25(20-8-6-12-27-15-20)31(26)21-9-4-3-5-10-21/h3-6,8-10,12,14-15,22H,7,11,13,16-17H2,1-2H3
InChIKeyZTLBKPYEYUUKGG-UHFFFAOYSA-N
XLogP4.90
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[4-(2-Methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2084350
2-[[4-(2-Fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2088026
1-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4000746
1-[2,5-Dimethyl-1-(4-methylphenyl)-3-pyrrolyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)ethanone
CID 1183992
2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)-1-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethanone
CID 1194328
1-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 2056741
2-[[4-(2-Methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2079854
1-[2,5-Dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2080055
2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2586980
1-(2,5-Dimethyl-1-((tetrahydrofuran-2-yl)methyl)-1H-pyrrol-3-yl)-2-((1-(p-tolyl)-1H-tetrazol-5-yl)thio)ethan-1-one
CID 2998337
1-[2,5-Dimethyl-1-(2-oxolanylmethyl)-3-pyrrolyl]-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)thio]ethanone
CID 2998414
1-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2998640

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-phenyl-5-pyridin-3-yl-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-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 3386810) is 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-phenyl-5-pyridin-3-yl-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-phenyl-5-pyridin-3-yl-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-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)c(C)n1CC1CCCO1.
What is the InChIKey of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is ZTLBKPYEYUUKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-18-14-23(19(2)30(18)16-22-11-7-13-33-22)24(32)17-34-26-29-28-25(20-8-6-12-27-15-20)31(26)21-9-4-3-5-10-21/h3-6,8-10,12,14-15,22H,7,11,13,16-17H2,1-2H3.
What are the key properties of 1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 473.60 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 3386810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).