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

C19H20N4O2S — CID 46694734

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2ncn(-c3ccccc3)n2)c1C
InChIInChI=1S/C19H20N4O2S/c1-11-16(13(3)24)12(2)21-17(11)18(25)14(4)26-19-20-10-23(22-19)15-8-6-5-7-9-15/h5-10,14,21H,1-4H3
InChIKeyPLPJTQOWALQVAM-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.78
Rot. Bonds6

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

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 46694734) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID46694734
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2ncn(-c3ccccc3)n2)c1C
InChIInChI=1S/C19H20N4O2S/c1-11-16(13(3)24)12(2)21-17(11)18(25)14(4)26-19-20-10-23(22-19)15-8-6-5-7-9-15/h5-10,14,21H,1-4H3
InChIKeyPLPJTQOWALQVAM-UHFFFAOYSA-N
XLogP3.78
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.78
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-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 17445169
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8879129
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-benzylimidazol-2-yl)sulfanylpropan-1-one
CID 40798075
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropan-1-one
CID 38968465
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 40967836
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 40705654
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-ethylimidazol-2-yl)sulfanylpropan-1-one
CID 46695728
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 40702256
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one
CID 17395003
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8881460
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-one
CID 8886211
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8648404

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 46694734) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is CC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2ncn(-c3ccccc3)n2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is PLPJTQOWALQVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-11-16(13(3)24)12(2)21-17(11)18(25)14(4)26-19-20-10-23(22-19)15-8-6-5-7-9-15/h5-10,14,21H,1-4H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 368.46 g/mol, XLogP of 3.78, 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-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 46694734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).