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

C18H17N5OS2 — CID 16656149

IUPAC2-[3-[(4-ethylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
SMILESCCSc1ccc(OCc2nnc3sc(-c4ccccc4N)nn23)cc1
InChIInChI=1S/C18H17N5OS2/c1-2-25-13-9-7-12(8-10-13)24-11-16-20-21-18-23(16)22-17(26-18)14-5-3-4-6-15(14)19/h3-10H,2,11,19H2,1H3
InChIKeyFZJGSPZCBVYNRB-UHFFFAOYSA-N
MW383.50 g/mol
LogP4.13
Rot. Bonds6

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

2-[3-[(4-ethylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline (PubChem CID 16656149) has the molecular formula C18H17N5OS2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-[3-[(4-ethylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline.

Molecular Properties

Compound Name2-[3-[(4-ethylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
PubChem CID16656149
Molecular FormulaC18H17N5OS2
Molecular Weight383.50 g/mol
Exact Mass383.09
IUPAC Name2-[3-[(4-ethylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
SMILESCCSc1ccc(OCc2nnc3sc(-c4ccccc4N)nn23)cc1
InChIInChI=1S/C18H17N5OS2/c1-2-25-13-9-7-12(8-10-13)24-11-16-20-21-18-23(16)22-17(26-18)14-5-3-4-6-15(14)19/h3-10H,2,11,19H2,1H3
InChIKeyFZJGSPZCBVYNRB-UHFFFAOYSA-N
XLogP4.13
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 54.13
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 2-[3-[(4-ethylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The IUPAC name of 2-[3-[(4-ethylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline (CID 16656149) is 2-[3-[(4-ethylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline.
What is the SMILES notation for 2-[3-[(4-ethylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The canonical SMILES for 2-[3-[(4-ethylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline is CCSc1ccc(OCc2nnc3sc(-c4ccccc4N)nn23)cc1.
What is the InChIKey of 2-[3-[(4-ethylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
The InChIKey is FZJGSPZCBVYNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS2/c1-2-25-13-9-7-12(8-10-13)24-11-16-20-21-18-23(16)22-17(26-18)14-5-3-4-6-15(14)19/h3-10H,2,11,19H2,1H3.
What are the key properties of 2-[3-[(4-ethylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline?
2-[3-[(4-ethylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline has a molecular weight of 383.50 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-ethylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline is sourced from PubChem (CID 16656149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).