2-[6-(4-phenylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine

C18H17N5S — CID 2034650

IUPAC2-[6-(4-phenylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine
SMILESNCCc1nnc2n1NC(c1ccc(-c3ccccc3)cc1)=CS2
InChIInChI=1S/C18H17N5S/c19-11-10-17-20-21-18-23(17)22-16(12-24-18)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,12,22H,10-11,19H2
InChIKeyCSJANFYDOCZIQJ-UHFFFAOYSA-N
MW335.44 g/mol
LogP3.09
Rot. Bonds4

About 2-[6-(4-phenylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine

2-[6-(4-phenylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine (PubChem CID 2034650) has the molecular formula C18H17N5S and a molecular weight of 335.44 g/mol. Its IUPAC name is 2-[6-(4-phenylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine.

Molecular Properties

Compound Name2-[6-(4-phenylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine
PubChem CID2034650
Molecular FormulaC18H17N5S
Molecular Weight335.44 g/mol
Exact Mass335.12
IUPAC Name2-[6-(4-phenylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine
SMILESNCCc1nnc2n1NC(c1ccc(-c3ccccc3)cc1)=CS2
InChIInChI=1S/C18H17N5S/c19-11-10-17-20-21-18-23(17)22-16(12-24-18)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,12,22H,10-11,19H2
InChIKeyCSJANFYDOCZIQJ-UHFFFAOYSA-N
XLogP3.09
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-phenylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine?
The IUPAC name of 2-[6-(4-phenylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine (CID 2034650) is 2-[6-(4-phenylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine.
What is the SMILES notation for 2-[6-(4-phenylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine?
The canonical SMILES for 2-[6-(4-phenylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine is NCCc1nnc2n1NC(c1ccc(-c3ccccc3)cc1)=CS2.
What is the InChIKey of 2-[6-(4-phenylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine?
The InChIKey is CSJANFYDOCZIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S/c19-11-10-17-20-21-18-23(17)22-16(12-24-18)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,12,22H,10-11,19H2.
What are the key properties of 2-[6-(4-phenylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine?
2-[6-(4-phenylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine has a molecular weight of 335.44 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-phenylphenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethanamine is sourced from PubChem (CID 2034650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).