3-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-methyl-1,2,4,5-tetrazine

C12H14N4O2S — CID 164728572

IUPAC3-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-methyl-1,2,4,5-tetrazine
SMILESCOc1cc(CSc2nnc(C)nn2)cc(OC)c1
InChIInChI=1S/C12H14N4O2S/c1-8-13-15-12(16-14-8)19-7-9-4-10(17-2)6-11(5-9)18-3/h4-6H,7H2,1-3H3
InChIKeyFZZJVQKATDITGA-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.88
Rot. Bonds5

About 3-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-methyl-1,2,4,5-tetrazine

3-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-methyl-1,2,4,5-tetrazine (PubChem CID 164728572) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 3-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-methyl-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-methyl-1,2,4,5-tetrazine
PubChem CID164728572
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name3-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-methyl-1,2,4,5-tetrazine
SMILESCOc1cc(CSc2nnc(C)nn2)cc(OC)c1
InChIInChI=1S/C12H14N4O2S/c1-8-13-15-12(16-14-8)19-7-9-4-10(17-2)6-11(5-9)18-3/h4-6H,7H2,1-3H3
InChIKeyFZZJVQKATDITGA-UHFFFAOYSA-N
XLogP1.88
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-methoxy-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 81150503
1-[2-(3,5-dimethoxyphenyl)ethyl]-3,5-dimethoxybenzene
CID 4670736
3-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazine
CID 121031286
3-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-5-(3-methoxy-1-methylpyrazol-4-yl)-1,2,4-triazole
CID 16880445
2-[(3,5-dimethoxyphenyl)methylsulfanyl]-3H-imidazo[4,5-c]pyridine
CID 15037656
3-(2-bromophenyl)-5-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 57475421
2-(3,5-dimethoxyphenyl)ethyl-trimethoxysilane
CID 59566880
3-methoxy-5-(phenylsulfanylmethyl)aniline
CID 81150568
3-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-(3-ethoxy-1-ethylpyrazol-4-yl)-4-ethyl-1,2,4-triazole
CID 16880841
phosphane;1,3,5-trimethoxybenzene
CID 175232895
2-[(3,5-dimethoxyphenyl)methylsulfanyl]-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,4-thiadiazole
CID 30863270
N-[5-[(3,5-dimethoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 42805579

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-methyl-1,2,4,5-tetrazine?
The IUPAC name of 3-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-methyl-1,2,4,5-tetrazine (CID 164728572) is 3-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-methyl-1,2,4,5-tetrazine.
What is the SMILES notation for 3-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-methyl-1,2,4,5-tetrazine?
The canonical SMILES for 3-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-methyl-1,2,4,5-tetrazine is COc1cc(CSc2nnc(C)nn2)cc(OC)c1.
What is the InChIKey of 3-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-methyl-1,2,4,5-tetrazine?
The InChIKey is FZZJVQKATDITGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-8-13-15-12(16-14-8)19-7-9-4-10(17-2)6-11(5-9)18-3/h4-6H,7H2,1-3H3.
What are the key properties of 3-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-methyl-1,2,4,5-tetrazine?
3-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-methyl-1,2,4,5-tetrazine has a molecular weight of 278.34 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-methyl-1,2,4,5-tetrazine is sourced from PubChem (CID 164728572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).