2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone

C17H15FN4O3S — CID 1175628

IUPAC2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone
SMILESCOc1ccc(-n2nnnc2SCC(=O)c2ccccc2F)cc1OC
InChIInChI=1S/C17H15FN4O3S/c1-24-15-8-7-11(9-16(15)25-2)22-17(19-20-21-22)26-10-14(23)12-5-3-4-6-13(12)18/h3-9H,10H2,1-2H3
InChIKeyBDPXYCDMAYKBDD-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.79
Rot. Bonds7

About 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone

2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone (PubChem CID 1175628) has the molecular formula C17H15FN4O3S and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone
PubChem CID1175628
Molecular FormulaC17H15FN4O3S
Molecular Weight374.40 g/mol
Exact Mass374.08
IUPAC Name2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone
SMILESCOc1ccc(-n2nnnc2SCC(=O)c2ccccc2F)cc1OC
InChIInChI=1S/C17H15FN4O3S/c1-24-15-8-7-11(9-16(15)25-2)22-17(19-20-21-22)26-10-14(23)12-5-3-4-6-13(12)18/h3-9H,10H2,1-2H3
InChIKeyBDPXYCDMAYKBDD-UHFFFAOYSA-N
XLogP2.79
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone?
The IUPAC name of 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone (CID 1175628) is 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone.
What is the SMILES notation for 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone?
The canonical SMILES for 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone is COc1ccc(-n2nnnc2SCC(=O)c2ccccc2F)cc1OC.
What is the InChIKey of 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone?
The InChIKey is BDPXYCDMAYKBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O3S/c1-24-15-8-7-11(9-16(15)25-2)22-17(19-20-21-22)26-10-14(23)12-5-3-4-6-13(12)18/h3-9H,10H2,1-2H3.
What are the key properties of 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone?
2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone has a molecular weight of 374.40 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone is sourced from PubChem (CID 1175628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).