5-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione

C14H15N5O4S2 — CID 171777306

IUPAC5-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1cc(-c2nc(SCc3n[nH]c(=S)o3)n[nH]2)cc(OC)c1OC
InChIInChI=1S/C14H15N5O4S2/c1-20-8-4-7(5-9(21-2)11(8)22-3)12-15-13(18-17-12)25-6-10-16-19-14(24)23-10/h4-5H,6H2,1-3H3,(H,19,24)(H,15,17,18)
InChIKeyFYNUIZLZQDIUAN-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.84
Rot. Bonds7

About 5-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione

5-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 171777306) has the molecular formula C14H15N5O4S2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 5-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID171777306
Molecular FormulaC14H15N5O4S2
Molecular Weight381.44 g/mol
Exact Mass381.06
IUPAC Name5-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1cc(-c2nc(SCc3n[nH]c(=S)o3)n[nH]2)cc(OC)c1OC
InChIInChI=1S/C14H15N5O4S2/c1-20-8-4-7(5-9(21-2)11(8)22-3)12-15-13(18-17-12)25-6-10-16-19-14(24)23-10/h4-5H,6H2,1-3H3,(H,19,24)(H,15,17,18)
InChIKeyFYNUIZLZQDIUAN-UHFFFAOYSA-N
XLogP2.84
TPSA111.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 100516683
N-(4-methoxyphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 155552971
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 7896456
5-(3,4,5-trimethoxyphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
CID 888792
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 155797665
2-[[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28693241
3-(2-methoxyphenyl)-5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
CID 17395571
2-[[5-(3-fluoro-4-hydroxy-5-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde
CID 144951775
5-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-1,2,4-triazole
CID 671837
1-[[5-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610608
[5-(2,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl-trimethylsilane
CID 56529711
5-[2-(2-methoxyphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione
CID 82291621

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione (CID 171777306) is 5-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione is COc1cc(-c2nc(SCc3n[nH]c(=S)o3)n[nH]2)cc(OC)c1OC.
What is the InChIKey of 5-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is FYNUIZLZQDIUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4S2/c1-20-8-4-7(5-9(21-2)11(8)22-3)12-15-13(18-17-12)25-6-10-16-19-14(24)23-10/h4-5H,6H2,1-3H3,(H,19,24)(H,15,17,18).
What are the key properties of 5-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
5-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 381.44 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 171777306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).