1-(4-chlorophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone

C11H11ClN4OS — CID 855617

IUPAC1-(4-chlorophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone
SMILESCCn1nnnc1SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN4OS/c1-2-16-11(13-14-15-16)18-7-10(17)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
InChIKeyXMNVQFKMHJDLQA-UHFFFAOYSA-N
MW282.76 g/mol
LogP2.32
Rot. Bonds5

About 1-(4-chlorophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone

1-(4-chlorophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone (PubChem CID 855617) has the molecular formula C11H11ClN4OS and a molecular weight of 282.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone
PubChem CID855617
Molecular FormulaC11H11ClN4OS
Molecular Weight282.76 g/mol
Exact Mass282.03
IUPAC Name1-(4-chlorophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone
SMILESCCn1nnnc1SCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN4OS/c1-2-16-11(13-14-15-16)18-7-10(17)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
InChIKeyXMNVQFKMHJDLQA-UHFFFAOYSA-N
XLogP2.32
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.76
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone (CID 855617) is 1-(4-chlorophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone is CCn1nnnc1SCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone?
The InChIKey is XMNVQFKMHJDLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4OS/c1-2-16-11(13-14-15-16)18-7-10(17)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone?
1-(4-chlorophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone has a molecular weight of 282.76 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 855617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).