1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone

C17H15N5OS2 — CID 7889098

IUPAC1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
SMILESCc1cc(C(=O)CSc2nnc3ccccn23)c(C)n1-c1nccs1
InChIInChI=1S/C17H15N5OS2/c1-11-9-13(12(2)22(11)16-18-6-8-24-16)14(23)10-25-17-20-19-15-5-3-4-7-21(15)17/h3-9H,10H2,1-2H3
InChIKeyCHPRIJMLZIQCNT-UHFFFAOYSA-N
MW369.48 g/mol
LogP3.57
Rot. Bonds5

About 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone

1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone (PubChem CID 7889098) has the molecular formula C17H15N5OS2 and a molecular weight of 369.48 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
PubChem CID7889098
Molecular FormulaC17H15N5OS2
Molecular Weight369.48 g/mol
Exact Mass369.07
IUPAC Name1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
SMILESCc1cc(C(=O)CSc2nnc3ccccn23)c(C)n1-c1nccs1
InChIInChI=1S/C17H15N5OS2/c1-11-9-13(12(2)22(11)16-18-6-8-24-16)14(23)10-25-17-20-19-15-5-3-4-7-21(15)17/h3-9H,10H2,1-2H3
InChIKeyCHPRIJMLZIQCNT-UHFFFAOYSA-N
XLogP3.57
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 1183992
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 7762471
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 30474514
dimethyl 5-[2,5-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 2325593
2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 30475226
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
CID 55375854
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 30476635
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 112784668
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-ethylsulfanylethanone
CID 75416296
2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
CID 40953108
2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
CID 30475320
3-(2,6-dimethylphenyl)-2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 2553990

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone (CID 7889098) is 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone is Cc1cc(C(=O)CSc2nnc3ccccn23)c(C)n1-c1nccs1.
What is the InChIKey of 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The InChIKey is CHPRIJMLZIQCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS2/c1-11-9-13(12(2)22(11)16-18-6-8-24-16)14(23)10-25-17-20-19-15-5-3-4-7-21(15)17/h3-9H,10H2,1-2H3.
What are the key properties of 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone has a molecular weight of 369.48 g/mol, XLogP of 3.57, 5 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-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone is sourced from PubChem (CID 7889098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).