1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C18H21N5OS — CID 28856404

IUPAC1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(C)cc(C(=O)CSc2nnc(-c3cccnc3)n2C)c1C
InChIInChI=1S/C18H21N5OS/c1-5-23-12(2)9-15(13(23)3)16(24)11-25-18-21-20-17(22(18)4)14-7-6-8-19-10-14/h6-10H,5,11H2,1-4H3
InChIKeyLNGNYKSWCIKMML-UHFFFAOYSA-N
MW355.47 g/mol
LogP3.29
Rot. Bonds6

About 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 28856404) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID28856404
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCn1c(C)cc(C(=O)CSc2nnc(-c3cccnc3)n2C)c1C
InChIInChI=1S/C18H21N5OS/c1-5-23-12(2)9-15(13(23)3)16(24)11-25-18-21-20-17(22(18)4)14-7-6-8-19-10-14/h6-10H,5,11H2,1-4H3
InChIKeyLNGNYKSWCIKMML-UHFFFAOYSA-N
XLogP3.29
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 35794131
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 8917191
1-(3-bromophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8893836
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2659707
2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31393678
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7897477
1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4237441
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[4-(2-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2558586
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-[(1R,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40898036
1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 78764653
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7742409
1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4796840

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 28856404) is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCn1c(C)cc(C(=O)CSc2nnc(-c3cccnc3)n2C)c1C.
What is the InChIKey of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is LNGNYKSWCIKMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-5-23-12(2)9-15(13(23)3)16(24)11-25-18-21-20-17(22(18)4)14-7-6-8-19-10-14/h6-10H,5,11H2,1-4H3.
What are the key properties of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 355.47 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 28856404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).