(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

C19H20N4O2S — CID 8879129

IUPAC(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
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2n[nH]c(-c3ccccc3)n2)c1C
InChIInChI=1S/C19H20N4O2S/c1-10-15(12(3)24)11(2)20-16(10)17(25)13(4)26-19-21-18(22-23-19)14-8-6-5-7-9-14/h5-9,13,20H,1-4H3,(H,21,22,23)/t13-/m0/s1
InChIKeyAZYDCBBQRAYTED-ZDUSSCGKSA-N
MW368.46 g/mol
LogP3.98
Rot. Bonds6

About (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

(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 (PubChem CID 8879129) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID8879129
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name(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
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2n[nH]c(-c3ccccc3)n2)c1C
InChIInChI=1S/C19H20N4O2S/c1-10-15(12(3)24)11(2)20-16(10)17(25)13(4)26-19-21-18(22-23-19)14-8-6-5-7-9-14/h5-9,13,20H,1-4H3,(H,21,22,23)/t13-/m0/s1
InChIKeyAZYDCBBQRAYTED-ZDUSSCGKSA-N
XLogP3.98
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

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
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
(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-[(1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 46694734
(2S)-1-(4-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7556461
methyl 5-[(2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7770608
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl chloride
CID 71319951
(2R)-1-(4-bromophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7908448
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropan-1-one
CID 38968465
(2R)-N-(2,6-dimethylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738914
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)propan-1-one
CID 17395003
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2n[nH]c(-c3ccccc3)n2)c1C.
What is the InChIKey of (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?
The InChIKey is AZYDCBBQRAYTED-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-10-15(12(3)24)11(2)20-16(10)17(25)13(4)26-19-21-18(22-23-19)14-8-6-5-7-9-14/h5-9,13,20H,1-4H3,(H,21,22,23)/t13-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 368.46 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 8879129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).