1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone

C21H17F2N5OS — CID 2213692

IUPAC1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2-c2ccccc2)c(C)n1-c1cc(F)ccc1F
InChIInChI=1S/C21H17F2N5OS/c1-13-10-17(14(2)27(13)19-11-15(22)8-9-18(19)23)20(29)12-30-21-24-25-26-28(21)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3
InChIKeyQIDHJCFZXVZQCU-UHFFFAOYSA-N
MW425.46 g/mol
LogP4.32
Rot. Bonds6

About 1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone

1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone (PubChem CID 2213692) has the molecular formula C21H17F2N5OS and a molecular weight of 425.46 g/mol. Its IUPAC name is 1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
PubChem CID2213692
Molecular FormulaC21H17F2N5OS
Molecular Weight425.46 g/mol
Exact Mass425.11
IUPAC Name1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2-c2ccccc2)c(C)n1-c1cc(F)ccc1F
InChIInChI=1S/C21H17F2N5OS/c1-13-10-17(14(2)27(13)19-11-15(22)8-9-18(19)23)20(29)12-30-21-24-25-26-28(21)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3
InChIKeyQIDHJCFZXVZQCU-UHFFFAOYSA-N
XLogP4.32
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1-Cyclopentyltetrazol-5-yl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 9207954
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
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-[2,5-Dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2621339
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone (CID 2213692) is 1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone is Cc1cc(C(=O)CSc2nnnn2-c2ccccc2)c(C)n1-c1cc(F)ccc1F.
What is the InChIKey of 1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The InChIKey is QIDHJCFZXVZQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5OS/c1-13-10-17(14(2)27(13)19-11-15(22)8-9-18(19)23)20(29)12-30-21-24-25-26-28(21)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3.
What are the key properties of 1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone has a molecular weight of 425.46 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-difluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 2213692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).