4-[3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline

C17H15N5OS2 — CID 16655890

IUPAC4-[3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
SMILESCSc1ccc(OCc2nnc3sc(-c4ccc(N)cc4)nn23)cc1
InChIInChI=1S/C17H15N5OS2/c1-24-14-8-6-13(7-9-14)23-10-15-19-20-17-22(15)21-16(25-17)11-2-4-12(18)5-3-11/h2-9H,10,18H2,1H3
InChIKeyAKXMEMVAFPZRLZ-UHFFFAOYSA-N
MW369.48 g/mol
LogP3.74
Rot. Bonds5

About 4-[3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline

4-[3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline (PubChem CID 16655890) has the molecular formula C17H15N5OS2 and a molecular weight of 369.48 g/mol. Its IUPAC name is 4-[3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline.

Molecular Properties

Compound Name4-[3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
PubChem CID16655890
Molecular FormulaC17H15N5OS2
Molecular Weight369.48 g/mol
Exact Mass369.07
IUPAC Name4-[3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
SMILESCSc1ccc(OCc2nnc3sc(-c4ccc(N)cc4)nn23)cc1
InChIInChI=1S/C17H15N5OS2/c1-24-14-8-6-13(7-9-14)23-10-15-19-20-17-22(15)21-16(25-17)11-2-4-12(18)5-3-11/h2-9H,10,18H2,1H3
InChIKeyAKXMEMVAFPZRLZ-UHFFFAOYSA-N
XLogP3.74
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The IUPAC name of 4-[3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline (CID 16655890) is 4-[3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline.
What is the SMILES notation for 4-[3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The canonical SMILES for 4-[3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline is CSc1ccc(OCc2nnc3sc(-c4ccc(N)cc4)nn23)cc1.
What is the InChIKey of 4-[3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The InChIKey is AKXMEMVAFPZRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS2/c1-24-14-8-6-13(7-9-14)23-10-15-19-20-17-22(15)21-16(25-17)11-2-4-12(18)5-3-11/h2-9H,10,18H2,1H3.
What are the key properties of 4-[3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
4-[3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline has a molecular weight of 369.48 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline is sourced from PubChem (CID 16655890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).