1-(3,4-dimethoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone

C17H16N4O3S — CID 987649

IUPAC1-(3,4-dimethoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESCOc1ccc(C(=O)CSc2nnnn2-c2ccccc2)cc1OC
InChIInChI=1S/C17H16N4O3S/c1-23-15-9-8-12(10-16(15)24-2)14(22)11-25-17-18-19-20-21(17)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
InChIKeyLQKNJEUIJXRSJC-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.65
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone

1-(3,4-dimethoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone (PubChem CID 987649) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
PubChem CID987649
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name1-(3,4-dimethoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESCOc1ccc(C(=O)CSc2nnnn2-c2ccccc2)cc1OC
InChIInChI=1S/C17H16N4O3S/c1-23-15-9-8-12(10-16(15)24-2)14(22)11-25-17-18-19-20-21(17)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
InChIKeyLQKNJEUIJXRSJC-UHFFFAOYSA-N
XLogP2.65
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(3,4-dimethoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone 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 1-(3,4-dimethoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone (CID 987649) is 1-(3,4-dimethoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone is COc1ccc(C(=O)CSc2nnnn2-c2ccccc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The InChIKey is LQKNJEUIJXRSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-23-15-9-8-12(10-16(15)24-2)14(22)11-25-17-18-19-20-21(17)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
1-(3,4-dimethoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone has a molecular weight of 356.41 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 987649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).