1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

C21H22N4O2S — CID 2091519

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c1C
InChIInChI=1S/C21H22N4O2S/c1-12-18(14(3)26)13(2)22-19(12)17(27)11-28-21-24-23-20(15-9-10-15)25(21)16-7-5-4-6-8-16/h4-8,15,22H,9-11H2,1-3H3
InChIKeyKGJSRDBTIIAFMU-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.27
Rot. Bonds7

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 2091519) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID2091519
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c1C
InChIInChI=1S/C21H22N4O2S/c1-12-18(14(3)26)13(2)22-19(12)17(27)11-28-21-24-23-20(15-9-10-15)25(21)16-7-5-4-6-8-16/h4-8,15,22H,9-11H2,1-3H3
InChIKeyKGJSRDBTIIAFMU-UHFFFAOYSA-N
XLogP4.27
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16515179
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3938343
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-phenylbenzimidazol-2-yl)sulfanylethanone
CID 3991478
ethyl 2,4-dimethyl-5-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 3670675
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42124466
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7626127
ethyl 2,4-dimethyl-5-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 2102333
2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391713
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylethanone
CID 7855805
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-amino-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7955040
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-phenylacetamide
CID 2086175
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16504143

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 2091519) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is KGJSRDBTIIAFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-12-18(14(3)26)13(2)22-19(12)17(27)11-28-21-24-23-20(15-9-10-15)25(21)16-7-5-4-6-8-16/h4-8,15,22H,9-11H2,1-3H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 394.50 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 2091519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).