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

C15H19N5S — CID 114353324

IUPAC3,3-dimethyl-1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-2-amine
SMILESCC(C)(C)C(N)Cc1nn2c(-c3ccccc3)nnc2s1
InChIInChI=1S/C15H19N5S/c1-15(2,3)11(16)9-12-19-20-13(17-18-14(20)21-12)10-7-5-4-6-8-10/h4-8,11H,9,16H2,1-3H3
InChIKeyYPWAWNZFMWXWJL-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.77
Rot. Bonds3

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

3,3-dimethyl-1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-2-amine (PubChem CID 114353324) has the molecular formula C15H19N5S and a molecular weight of 301.42 g/mol. Its IUPAC name is 3,3-dimethyl-1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-2-amine.

Molecular Properties

Compound Name3,3-dimethyl-1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-2-amine
PubChem CID114353324
Molecular FormulaC15H19N5S
Molecular Weight301.42 g/mol
Exact Mass301.14
IUPAC Name3,3-dimethyl-1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-2-amine
SMILESCC(C)(C)C(N)Cc1nn2c(-c3ccccc3)nnc2s1
InChIInChI=1S/C15H19N5S/c1-15(2,3)11(16)9-12-19-20-13(17-18-14(20)21-12)10-7-5-4-6-8-10/h4-8,11H,9,16H2,1-3H3
InChIKeyYPWAWNZFMWXWJL-UHFFFAOYSA-N
XLogP2.77
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-2-amine?
The IUPAC name of 3,3-dimethyl-1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-2-amine (CID 114353324) is 3,3-dimethyl-1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-2-amine.
What is the SMILES notation for 3,3-dimethyl-1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-2-amine?
The canonical SMILES for 3,3-dimethyl-1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-2-amine is CC(C)(C)C(N)Cc1nn2c(-c3ccccc3)nnc2s1.
What is the InChIKey of 3,3-dimethyl-1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-2-amine?
The InChIKey is YPWAWNZFMWXWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5S/c1-15(2,3)11(16)9-12-19-20-13(17-18-14(20)21-12)10-7-5-4-6-8-10/h4-8,11H,9,16H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-2-amine?
3,3-dimethyl-1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-2-amine has a molecular weight of 301.42 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-2-amine is sourced from PubChem (CID 114353324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).