1-(2,5-dimethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone

C12H14N4O3S — CID 654501

IUPAC1-(2,5-dimethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCOc1ccc(OC)c(C(=O)CSc2nnnn2C)c1
InChIInChI=1S/C12H14N4O3S/c1-16-12(13-14-15-16)20-7-10(17)9-6-8(18-2)4-5-11(9)19-3/h4-6H,7H2,1-3H3
InChIKeyKESWBJXVGQAVFB-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.20
Rot. Bonds6

About 1-(2,5-dimethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone

1-(2,5-dimethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (PubChem CID 654501) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
PubChem CID654501
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name1-(2,5-dimethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCOc1ccc(OC)c(C(=O)CSc2nnnn2C)c1
InChIInChI=1S/C12H14N4O3S/c1-16-12(13-14-15-16)20-7-10(17)9-6-8(18-2)4-5-11(9)19-3/h4-6H,7H2,1-3H3
InChIKeyKESWBJXVGQAVFB-UHFFFAOYSA-N
XLogP1.20
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (CID 654501) is 1-(2,5-dimethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone is COc1ccc(OC)c(C(=O)CSc2nnnn2C)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The InChIKey is KESWBJXVGQAVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-16-12(13-14-15-16)20-7-10(17)9-6-8(18-2)4-5-11(9)19-3/h4-6H,7H2,1-3H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
1-(2,5-dimethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone has a molecular weight of 294.34 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 654501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).