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

C19H22N4OS — CID 2389156

IUPAC2-[[4-ethyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCCn1c(Cc2cccn2C)nnc1SCC(=O)c1ccc(C)cc1
InChIInChI=1S/C19H22N4OS/c1-4-23-18(12-16-6-5-11-22(16)3)20-21-19(23)25-13-17(24)15-9-7-14(2)8-10-15/h5-11H,4,12-13H2,1-3H3
InChIKeyNHGYHHYCEDKYQS-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.51
Rot. Bonds7

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

2-[[4-ethyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone (PubChem CID 2389156) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
PubChem CID2389156
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name2-[[4-ethyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
SMILESCCn1c(Cc2cccn2C)nnc1SCC(=O)c1ccc(C)cc1
InChIInChI=1S/C19H22N4OS/c1-4-23-18(12-16-6-5-11-22(16)3)20-21-19(23)25-13-17(24)15-9-7-14(2)8-10-15/h5-11H,4,12-13H2,1-3H3
InChIKeyNHGYHHYCEDKYQS-UHFFFAOYSA-N
XLogP3.51
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 121304538
CID 121304538
CID 121304654
CID 121304654
2-(4-Methyl-5-pyridin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-phenyl-ethanone
CID 938135
1-(2,4-Dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylthio)ethanone
CID 2081257
N-(4-acetylphenyl)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16314045
1-Phenyl-2-(5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 648322
1-(4-ethylphenyl)-2-{[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone
CID 715374
N'-[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 1455166
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
2-{[4-methyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone
CID 2133315
2-[(4-ethyl-5-pyridin-3-yl-4H-1,2,4-triazol-3-yl)thio]-1-phenylethanone
CID 2139589

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[[4-ethyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone (CID 2389156) is 2-[[4-ethyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[[4-ethyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[[4-ethyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone is CCn1c(Cc2cccn2C)nnc1SCC(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[[4-ethyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
The InChIKey is NHGYHHYCEDKYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-4-23-18(12-16-6-5-11-22(16)3)20-21-19(23)25-13-17(24)15-9-7-14(2)8-10-15/h5-11H,4,12-13H2,1-3H3.
What are the key properties of 2-[[4-ethyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone?
2-[[4-ethyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone has a molecular weight of 354.48 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 2389156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).