2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine

C13H15N5S — CID 114353290

IUPAC2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine
SMILESCCC(CN)c1nn2c(-c3ccccc3)nnc2s1
InChIInChI=1S/C13H15N5S/c1-2-9(8-14)12-17-18-11(15-16-13(18)19-12)10-6-4-3-5-7-10/h3-7,9H,2,8,14H2,1H3
InChIKeyUKLHZUBWSBYMSA-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.31
Rot. Bonds4

About 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine

2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine (PubChem CID 114353290) has the molecular formula C13H15N5S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine.

Molecular Properties

Compound Name2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine
PubChem CID114353290
Molecular FormulaC13H15N5S
Molecular Weight273.36 g/mol
Exact Mass273.10
IUPAC Name2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine
SMILESCCC(CN)c1nn2c(-c3ccccc3)nnc2s1
InChIInChI=1S/C13H15N5S/c1-2-9(8-14)12-17-18-11(15-16-13(18)19-12)10-6-4-3-5-7-10/h3-7,9H,2,8,14H2,1H3
InChIKeyUKLHZUBWSBYMSA-UHFFFAOYSA-N
XLogP2.31
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine?
The IUPAC name of 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine (CID 114353290) is 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine.
What is the SMILES notation for 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine?
The canonical SMILES for 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine is CCC(CN)c1nn2c(-c3ccccc3)nnc2s1.
What is the InChIKey of 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine?
The InChIKey is UKLHZUBWSBYMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5S/c1-2-9(8-14)12-17-18-11(15-16-13(18)19-12)10-6-4-3-5-7-10/h3-7,9H,2,8,14H2,1H3.
What are the key properties of 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine?
2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine has a molecular weight of 273.36 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine is sourced from PubChem (CID 114353290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).