1-(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one

C12H13FN4OS — CID 2446630

IUPAC1-(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one
SMILESCn1nnnc1SCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H13FN4OS/c1-17-12(14-15-16-17)19-8-2-3-11(18)9-4-6-10(13)7-5-9/h4-7H,2-3,8H2,1H3
InChIKeyUIDZAZDCFANCSV-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.10
Rot. Bonds6

About 1-(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one

1-(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one (PubChem CID 2446630) has the molecular formula C12H13FN4OS and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one
PubChem CID2446630
Molecular FormulaC12H13FN4OS
Molecular Weight280.33 g/mol
Exact Mass280.08
IUPAC Name1-(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one
SMILESCn1nnnc1SCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C12H13FN4OS/c1-17-12(14-15-16-17)19-8-2-3-11(18)9-4-6-10(13)7-5-9/h4-7H,2-3,8H2,1H3
InChIKeyUIDZAZDCFANCSV-UHFFFAOYSA-N
XLogP2.10
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one 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-(1-Benzyltetrazol-5-yl)sulfanyl-1-(2-fluorophenyl)ethanone
CID 3231631
2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone
CID 3000140
2-[[1-(2-Methoxyethyl)-5-tetrazolyl]thio]-1-phenylethanone
CID 648820
1-(2,4-Dimethyl-phenyl)-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 864275
1-(2,4-Dimethyl-phenyl)-2-(1-isopropyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 1452339
1-(2,5-Dimethyl-phenyl)-2-(1-isopropyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 1452340
2-[(3-Amino-1h-1,2,4-triazol-5-yl)thio]-1-(4-fluorophenyl)ethanone
CID 1711484
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-difluorophenyl)ethanone
CID 2506041
2-(1-Butyltetrazol-5-yl)sulfanyl-1-(2-fluorophenyl)ethanone
CID 3212937
2-(1-Butyl-1H-tetrazol-5-ylsulfanyl)-1-(3,4-dimethyl-phenyl)-ethanone
CID 653568
1-(4-Fluoro-phenyl)-2-[1-(2-methoxy-ethyl)-1H-tetrazol-5-ylsulfanyl]-ethanone
CID 654764
2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-1-p-tolyl-ethanone
CID 864274

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one (CID 2446630) is 1-(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one is Cn1nnnc1SCCCC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one?
The InChIKey is UIDZAZDCFANCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4OS/c1-17-12(14-15-16-17)19-8-2-3-11(18)9-4-6-10(13)7-5-9/h4-7H,2-3,8H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one?
1-(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one has a molecular weight of 280.33 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutan-1-one is sourced from PubChem (CID 2446630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).