2-(1-ethyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone

C12H14N4O2S — CID 1452222

IUPAC2-(1-ethyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone
SMILESCCn1nnnc1SCC(=O)c1cccc(OC)c1
InChIInChI=1S/C12H14N4O2S/c1-3-16-12(13-14-15-16)19-8-11(17)9-5-4-6-10(7-9)18-2/h4-7H,3,8H2,1-2H3
InChIKeyVQFSVYQCZOOJOO-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.68
Rot. Bonds6

About 2-(1-ethyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone

2-(1-ethyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone (PubChem CID 1452222) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 2-(1-ethyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1-ethyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone
PubChem CID1452222
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name2-(1-ethyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone
SMILESCCn1nnnc1SCC(=O)c1cccc(OC)c1
InChIInChI=1S/C12H14N4O2S/c1-3-16-12(13-14-15-16)19-8-11(17)9-5-4-6-10(7-9)18-2/h4-7H,3,8H2,1-2H3
InChIKeyVQFSVYQCZOOJOO-UHFFFAOYSA-N
XLogP1.68
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 3152695
1-(2,5-Dimethoxy-phenyl)-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 653900
2-(1-Cyclohexyl-1H-tetrazol-5-ylsulfanyl)-1-(3-methoxy-phenyl)-ethanone
CID 1440817
2-(1-Butyl-1H-tetrazol-5-ylsulfanyl)-1-(5-chloro-2-methoxy-phenyl)-ethanone
CID 3212955
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(1-propan-2-yl-5-tetrazolyl)thio]ethanone
CID 3212965
2-(1-Benzyl-1H-tetrazol-5-ylsulfanyl)-1-(4-methoxy-phenyl)-ethanone
CID 649038
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(1-propyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 653053
1-(2,5-Dimethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 654501
1-(3-Methoxy-phenyl)-2-(1-methyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 655955
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 3212920
1-(5-Chloro-2-methoxyphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone
CID 3212923
1-(4-Methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 162643179

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone?
The IUPAC name of 2-(1-ethyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone (CID 1452222) is 2-(1-ethyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(1-ethyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone?
The canonical SMILES for 2-(1-ethyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone is CCn1nnnc1SCC(=O)c1cccc(OC)c1.
What is the InChIKey of 2-(1-ethyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone?
The InChIKey is VQFSVYQCZOOJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-3-16-12(13-14-15-16)19-8-11(17)9-5-4-6-10(7-9)18-2/h4-7H,3,8H2,1-2H3.
What are the key properties of 2-(1-ethyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone?
2-(1-ethyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone has a molecular weight of 278.34 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 1452222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).