3-(propylsulfanylmethyl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H22N4O3S2 — CID 171145839

IUPAC3-(propylsulfanylmethyl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCSCc1nnc2sc(C=Cc3cc(OC)c(OC)c(OC)c3)nn12
InChIInChI=1S/C18H22N4O3S2/c1-5-8-26-11-15-19-20-18-22(15)21-16(27-18)7-6-12-9-13(23-2)17(25-4)14(10-12)24-3/h6-7,9-10H,5,8,11H2,1-4H3
InChIKeyDEASOWNOUINPEF-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.03
Rot. Bonds9

About 3-(propylsulfanylmethyl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(propylsulfanylmethyl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 171145839) has the molecular formula C18H22N4O3S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 3-(propylsulfanylmethyl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(propylsulfanylmethyl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID171145839
Molecular FormulaC18H22N4O3S2
Molecular Weight406.53 g/mol
Exact Mass406.11
IUPAC Name3-(propylsulfanylmethyl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCCSCc1nnc2sc(C=Cc3cc(OC)c(OC)c(OC)c3)nn12
InChIInChI=1S/C18H22N4O3S2/c1-5-8-26-11-15-19-20-18-22(15)21-16(27-18)7-6-12-9-13(23-2)17(25-4)14(10-12)24-3/h6-7,9-10H,5,8,11H2,1-4H3
InChIKeyDEASOWNOUINPEF-UHFFFAOYSA-N
XLogP4.03
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 138106521
3-(ethylsulfanylmethyl)-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 171146523
3-(ethylsulfanylmethyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 139029508
3-(1-methylpiperidin-3-yl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 171140808
3-(methoxymethyl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6471727
N-ethyl-N-[[6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine
CID 71963863
6-(4-iodophenyl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135638140
3-(3,4-dimethoxyphenyl)-6-[(E)-2-(4-methylphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 42647846
6-[(4-chlorophenoxy)methyl]-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 138106511
6-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-(piperidin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 98385902
6-(2-methoxyphenyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134692920
6-[(E)-2-(3-chlorophenyl)ethenyl]-3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 18871244

Frequently Asked Questions

What is the IUPAC name of 3-(propylsulfanylmethyl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(propylsulfanylmethyl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 171145839) is 3-(propylsulfanylmethyl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(propylsulfanylmethyl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(propylsulfanylmethyl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCCSCc1nnc2sc(C=Cc3cc(OC)c(OC)c(OC)c3)nn12.
What is the InChIKey of 3-(propylsulfanylmethyl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is DEASOWNOUINPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S2/c1-5-8-26-11-15-19-20-18-22(15)21-16(27-18)7-6-12-9-13(23-2)17(25-4)14(10-12)24-3/h6-7,9-10H,5,8,11H2,1-4H3.
What are the key properties of 3-(propylsulfanylmethyl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(propylsulfanylmethyl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 406.53 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylsulfanylmethyl)-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 171145839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).