1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

C18H20N4OS — CID 47046551

IUPAC1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1cccc(-n2c(C)cc(C(=O)CSc3n[nH]c(C)n3)c2C)c1
InChIInChI=1S/C18H20N4OS/c1-11-6-5-7-15(8-11)22-12(2)9-16(13(22)3)17(23)10-24-18-19-14(4)20-21-18/h5-9H,10H2,1-4H3,(H,19,20,21)
InChIKeyPARUOUMNSPBOJS-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.80
Rot. Bonds5

About 1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 47046551) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID47046551
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCc1cccc(-n2c(C)cc(C(=O)CSc3n[nH]c(C)n3)c2C)c1
InChIInChI=1S/C18H20N4OS/c1-11-6-5-7-15(8-11)22-12(2)9-16(13(22)3)17(23)10-24-18-19-14(4)20-21-18/h5-9H,10H2,1-4H3,(H,19,20,21)
InChIKeyPARUOUMNSPBOJS-UHFFFAOYSA-N
XLogP3.80
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-ylethanone
CID 735666
1-(2-methoxy-5-methylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 47088425
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 5217124
2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 18207575
ethyl 2-[2-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-oxoethyl]sulfanylacetate
CID 52644497
1-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42092034
methyl 4-[3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 2435923
2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid
CID 2339295
1-(2,5-dimethylthiophen-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42115468
1-(3-bromophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60709410
2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2528117
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 3563699

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 47046551) is 1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cc1cccc(-n2c(C)cc(C(=O)CSc3n[nH]c(C)n3)c2C)c1.
What is the InChIKey of 1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is PARUOUMNSPBOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-11-6-5-7-15(8-11)22-12(2)9-16(13(22)3)17(23)10-24-18-19-14(4)20-21-18/h5-9H,10H2,1-4H3,(H,19,20,21).
What are the key properties of 1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 340.45 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 47046551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).