1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone

C16H16FN5OS — CID 2630328

IUPAC1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2C)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C16H16FN5OS/c1-10-7-14(15(23)9-24-16-18-19-20-21(16)3)11(2)22(10)13-6-4-5-12(17)8-13/h4-8H,9H2,1-3H3
InChIKeyWMPQHBDLTZKKCZ-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.73
Rot. Bonds5

About 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone

1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone (PubChem CID 2630328) has the molecular formula C16H16FN5OS and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
PubChem CID2630328
Molecular FormulaC16H16FN5OS
Molecular Weight345.40 g/mol
Exact Mass345.11
IUPAC Name1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCc1cc(C(=O)CSc2nnnn2C)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C16H16FN5OS/c1-10-7-14(15(23)9-24-16-18-19-20-21(16)3)11(2)22(10)13-6-4-5-12(17)8-13/h4-8H,9H2,1-3H3
InChIKeyWMPQHBDLTZKKCZ-UHFFFAOYSA-N
XLogP2.73
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.73
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
1-[1-[2-(4-Chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 2079471
2-[(4-Methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2084345
2-[[5-(Benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 2084585
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-(3,5-Dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 2630313

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone (CID 2630328) is 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone is Cc1cc(C(=O)CSc2nnnn2C)c(C)n1-c1cccc(F)c1.
What is the InChIKey of 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The InChIKey is WMPQHBDLTZKKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5OS/c1-10-7-14(15(23)9-24-16-18-19-20-21(16)3)11(2)22(10)13-6-4-5-12(17)8-13/h4-8H,9H2,1-3H3.
What are the key properties of 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone has a molecular weight of 345.40 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 2630328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).