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

C25H23ClN4O2S — CID 2089962

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)c1C
InChIInChI=1S/C25H23ClN4O2S/c1-15-22(17(3)31)16(2)27-23(15)21(32)14-33-25-29-28-24(19-11-7-8-12-20(19)26)30(25)13-18-9-5-4-6-10-18/h4-12,27H,13-14H2,1-3H3
InChIKeyNOAGSHQXWGLTOV-UHFFFAOYSA-N
MW479.01 g/mol
LogP5.77
Rot. Bonds8

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

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2089962) has the molecular formula C25H23ClN4O2S and a molecular weight of 479.01 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2089962
Molecular FormulaC25H23ClN4O2S
Molecular Weight479.01 g/mol
Exact Mass478.12
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)c1C
InChIInChI=1S/C25H23ClN4O2S/c1-15-22(17(3)31)16(2)27-23(15)21(32)14-33-25-29-28-24(19-11-7-8-12-20(19)26)30(25)13-18-9-5-4-6-10-18/h4-12,27H,13-14H2,1-3H3
InChIKeyNOAGSHQXWGLTOV-UHFFFAOYSA-N
XLogP5.77
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.01
LogP ≤ 55.77
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-(2-chlorophenyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16504143
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 24621769
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-[(1R)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2668345
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
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2432345
methyl 5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2490660
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 4819699
ethyl 5-[2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 35774150
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-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-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16515179
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3923047

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2089962) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-(2-chlorophenyl)-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-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccccc2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is NOAGSHQXWGLTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2S/c1-15-22(17(3)31)16(2)27-23(15)21(32)14-33-25-29-28-24(19-11-7-8-12-20(19)26)30(25)13-18-9-5-4-6-10-18/h4-12,27H,13-14H2,1-3H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 479.01 g/mol, XLogP of 5.77, 8 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-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2089962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).