2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone

C17H22N4O3S — CID 5302973

IUPAC2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnnn2C2CCCCC2)cc1OC
InChIInChI=1S/C17H22N4O3S/c1-23-15-9-8-12(10-16(15)24-2)14(22)11-25-17-18-19-20-21(17)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3
InChIKeyPLDCPXUVHMXJJV-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.17
Rot. Bonds7

About 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone

2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone (PubChem CID 5302973) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
PubChem CID5302973
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnnn2C2CCCCC2)cc1OC
InChIInChI=1S/C17H22N4O3S/c1-23-15-9-8-12(10-16(15)24-2)14(22)11-25-17-18-19-20-21(17)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3
InChIKeyPLDCPXUVHMXJJV-UHFFFAOYSA-N
XLogP3.17
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone (CID 5302973) is 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone is COc1ccc(C(=O)CSc2nnnn2C2CCCCC2)cc1OC.
What is the InChIKey of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is PLDCPXUVHMXJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-23-15-9-8-12(10-16(15)24-2)14(22)11-25-17-18-19-20-21(17)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3.
What are the key properties of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone?
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 362.46 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 5302973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).