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

C16H22N4O2S — CID 17400725

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2n[nH]c(C(C)C)n2)c1C
InChIInChI=1S/C16H22N4O2S/c1-7(2)15-18-16(20-19-15)23-11(6)14(22)13-8(3)12(10(5)21)9(4)17-13/h7,11,17H,1-6H3,(H,18,19,20)
InChIKeyDKEBWDUYXUXXOT-UHFFFAOYSA-N
MW334.45 g/mol
LogP3.44
Rot. Bonds6

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

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 17400725) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID17400725
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2n[nH]c(C(C)C)n2)c1C
InChIInChI=1S/C16H22N4O2S/c1-7(2)15-18-16(20-19-15)23-11(6)14(22)13-8(3)12(10(5)21)9(4)17-13/h7,11,17H,1-6H3,(H,18,19,20)
InChIKeyDKEBWDUYXUXXOT-UHFFFAOYSA-N
XLogP3.44
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(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
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-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 42411218
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropan-1-one
CID 38968465
ethyl 5-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4817170
(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
(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-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 46694734
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-ethylimidazol-2-yl)sulfanylpropan-1-one
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(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-hydroxyethylsulfanyl)propan-1-one
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1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-propan-2-yl-1H-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-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 17400725) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-propan-2-yl-1H-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-[(5-propan-2-yl-1H-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-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is CC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2n[nH]c(C(C)C)n2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is DKEBWDUYXUXXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-7(2)15-18-16(20-19-15)23-11(6)14(22)13-8(3)12(10(5)21)9(4)17-13/h7,11,17H,1-6H3,(H,18,19,20).
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 334.45 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 17400725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).