2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C16H15F2N5OS — CID 1288791

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1-c1cc(F)ccc1F
InChIInChI=1S/C16H15F2N5OS/c1-8-5-11(14(24)7-25-16-20-15(19)21-22-16)9(2)23(8)13-6-10(17)3-4-12(13)18/h3-6H,7H2,1-2H3,(H3,19,20,21,22)
InChIKeyDDGFEMRWANOCEE-UHFFFAOYSA-N
MW363.39 g/mol
LogP3.05
Rot. Bonds5

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 1288791) has the molecular formula C16H15F2N5OS and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID1288791
Molecular FormulaC16H15F2N5OS
Molecular Weight363.39 g/mol
Exact Mass363.10
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1-c1cc(F)ccc1F
InChIInChI=1S/C16H15F2N5OS/c1-8-5-11(14(24)7-25-16-20-15(19)21-22-16)9(2)23(8)13-6-10(17)3-4-12(13)18/h3-6H,7H2,1-2H3,(H3,19,20,21,22)
InChIKeyDDGFEMRWANOCEE-UHFFFAOYSA-N
XLogP3.05
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(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
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]ethanone
CID 2099657
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-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-((5-amino-1H-1,2,4-triazol-3-yl)thio)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 1242828
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2161188

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 1288791) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1-c1cc(F)ccc1F.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is DDGFEMRWANOCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N5OS/c1-8-5-11(14(24)7-25-16-20-15(19)21-22-16)9(2)23(8)13-6-10(17)3-4-12(13)18/h3-6H,7H2,1-2H3,(H3,19,20,21,22).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 363.39 g/mol, XLogP of 3.05, 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-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 1288791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).