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

C17H16N4OS — CID 972370

IUPAC1-(3,4-dimethylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESCc1ccc(C(=O)CSc2nnnn2-c2ccccc2)cc1C
InChIInChI=1S/C17H16N4OS/c1-12-8-9-14(10-13(12)2)16(22)11-23-17-18-19-20-21(17)15-6-4-3-5-7-15/h3-10H,11H2,1-2H3
InChIKeyAOZXINYBIPDLAH-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.25
Rot. Bonds5

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

1-(3,4-dimethylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone (PubChem CID 972370) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
PubChem CID972370
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name1-(3,4-dimethylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESCc1ccc(C(=O)CSc2nnnn2-c2ccccc2)cc1C
InChIInChI=1S/C17H16N4OS/c1-12-8-9-14(10-13(12)2)16(22)11-23-17-18-19-20-21(17)15-6-4-3-5-7-15/h3-10H,11H2,1-2H3
InChIKeyAOZXINYBIPDLAH-UHFFFAOYSA-N
XLogP3.25
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone (CID 972370) is 1-(3,4-dimethylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone is Cc1ccc(C(=O)CSc2nnnn2-c2ccccc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The InChIKey is AOZXINYBIPDLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-12-8-9-14(10-13(12)2)16(22)11-23-17-18-19-20-21(17)15-6-4-3-5-7-15/h3-10H,11H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
1-(3,4-dimethylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone has a molecular weight of 324.41 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 972370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).