(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

C21H24N4O2S — CID 8881460

IUPAC(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
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(-c3ccccc3C)n2C)c1C
InChIInChI=1S/C21H24N4O2S/c1-11-9-7-8-10-16(11)20-23-24-21(25(20)6)28-15(5)19(27)18-12(2)17(14(4)26)13(3)22-18/h7-10,15,22H,1-6H3/t15-/m1/s1
InChIKeyBEXGYUVFYMAEFK-OAHLLOKOSA-N
MW396.52 g/mol
LogP4.30
Rot. Bonds6

About (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

(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 (PubChem CID 8881460) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID8881460
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name(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
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(-c3ccccc3C)n2C)c1C
InChIInChI=1S/C21H24N4O2S/c1-11-9-7-8-10-16(11)20-23-24-21(25(20)6)28-15(5)19(27)18-12(2)17(14(4)26)13(3)22-18/h7-10,15,22H,1-6H3/t15-/m1/s1
InChIKeyBEXGYUVFYMAEFK-OAHLLOKOSA-N
XLogP4.30
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8751420
(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
(2R)-1-(4-fluorophenyl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 7815390
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8917193
(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-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8750395
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CID 42973814
N-[4-[2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(-c3ccccc3C)n2C)c1C.
What is the InChIKey of (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?
The InChIKey is BEXGYUVFYMAEFK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-11-9-7-8-10-16(11)20-23-24-21(25(20)6)28-15(5)19(27)18-12(2)17(14(4)26)13(3)22-18/h7-10,15,22H,1-6H3/t15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 396.52 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 8881460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).