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

C17H19N5OS — CID 2099657

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)CSc3n[nH]c(N)n3)c2C)cc1
InChIInChI=1S/C17H19N5OS/c1-10-4-6-13(7-5-10)22-11(2)8-14(12(22)3)15(23)9-24-17-19-16(18)20-21-17/h4-8H,9H2,1-3H3,(H3,18,19,20,21)
InChIKeySXQULVZEPHERQM-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.08
Rot. Bonds5

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

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone (PubChem CID 2099657) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
PubChem CID2099657
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
SMILESCc1ccc(-n2c(C)cc(C(=O)CSc3n[nH]c(N)n3)c2C)cc1
InChIInChI=1S/C17H19N5OS/c1-10-4-6-13(7-5-10)22-11(2)8-14(12(22)3)15(23)9-24-17-19-16(18)20-21-17/h4-8H,9H2,1-3H3,(H3,18,19,20,21)
InChIKeySXQULVZEPHERQM-UHFFFAOYSA-N
XLogP3.08
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-1-(1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 1236431
2-((5-amino-1H-1,2,4-triazol-3-yl)thio)-1-(1-(2,5-difluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 1288791
2-[(4-Methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2084345
2-[(4-Ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2085296
1-[1-[2-(4-Fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 2125848
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 2462773
1-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2551971
1-[1-(3,5-Dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 2630313
1-[1-(3-Fluorophenyl)-2,5-dimethyl-3-pyrrolyl]-2-[(1-methyl-5-tetrazolyl)thio]ethanone
CID 2630328
1-[2,5-Dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 2998194
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2998358
2-(1-Cyclopropyltetrazol-5-yl)sulfanyl-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)propan-1-one
CID 16366819

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone (CID 2099657) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone is Cc1ccc(-n2c(C)cc(C(=O)CSc3n[nH]c(N)n3)c2C)cc1.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone?
The InChIKey is SXQULVZEPHERQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-10-4-6-13(7-5-10)22-11(2)8-14(12(22)3)15(23)9-24-17-19-16(18)20-21-17/h4-8H,9H2,1-3H3,(H3,18,19,20,21).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone has a molecular weight of 341.44 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 2099657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).