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

C15H18N4O2S — CID 42124466

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CSc2nncn2C2CC2)c1C
InChIInChI=1S/C15H18N4O2S/c1-8-13(10(3)20)9(2)17-14(8)12(21)6-22-15-18-16-7-19(15)11-4-5-11/h7,11,17H,4-6H2,1-3H3
InChIKeyWBCLQDXQPODDSH-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.74
Rot. Bonds6

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

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 42124466) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID42124466
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CSc2nncn2C2CC2)c1C
InChIInChI=1S/C15H18N4O2S/c1-8-13(10(3)20)9(2)17-14(8)12(21)6-22-15-18-16-7-19(15)11-4-5-11/h7,11,17H,4-6H2,1-3H3
InChIKeyWBCLQDXQPODDSH-UHFFFAOYSA-N
XLogP2.74
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 24623023
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
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
6-amino-1-cyclopropyl-5-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 24600717
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40847350
ethyl 2,4-dimethyl-5-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 2513676
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7532099
methyl 5-[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17418000
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 2663016
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41217939
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24671609
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 42124466) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-cyclopropyl-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-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)CSc2nncn2C2CC2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is WBCLQDXQPODDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-8-13(10(3)20)9(2)17-14(8)12(21)6-22-15-18-16-7-19(15)11-4-5-11/h7,11,17H,4-6H2,1-3H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 318.40 g/mol, XLogP of 2.74, 6 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-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 42124466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).