1-(4-ethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone

C12H14N4OS — CID 690670

IUPAC1-(4-ethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCCc1ccc(C(=O)CSc2nnnn2C)cc1
InChIInChI=1S/C12H14N4OS/c1-3-9-4-6-10(7-5-9)11(17)8-18-12-13-14-15-16(12)2/h4-7H,3,8H2,1-2H3
InChIKeyYHAIAFHWWPKOAM-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.75
Rot. Bonds5

About 1-(4-ethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone

1-(4-ethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (PubChem CID 690670) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
PubChem CID690670
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name1-(4-ethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCCc1ccc(C(=O)CSc2nnnn2C)cc1
InChIInChI=1S/C12H14N4OS/c1-3-9-4-6-10(7-5-9)11(17)8-18-12-13-14-15-16(12)2/h4-7H,3,8H2,1-2H3
InChIKeyYHAIAFHWWPKOAM-UHFFFAOYSA-N
XLogP1.75
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(4-ethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (CID 690670) is 1-(4-ethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(4-ethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(4-ethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone is CCc1ccc(C(=O)CSc2nnnn2C)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The InChIKey is YHAIAFHWWPKOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-3-9-4-6-10(7-5-9)11(17)8-18-12-13-14-15-16(12)2/h4-7H,3,8H2,1-2H3.
What are the key properties of 1-(4-ethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
1-(4-ethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone has a molecular weight of 262.34 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 690670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).