N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine

C9H15N5S — CID 114354697

IUPACN-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine
SMILESCCNCc1nn2c(C(C)C)nnc2s1
InChIInChI=1S/C9H15N5S/c1-4-10-5-7-13-14-8(6(2)3)11-12-9(14)15-7/h6,10H,4-5H2,1-3H3
InChIKeyLJZAGFBKNGBJAR-UHFFFAOYSA-N
MW225.32 g/mol
LogP1.42
Rot. Bonds4

About N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine

N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine (PubChem CID 114354697) has the molecular formula C9H15N5S and a molecular weight of 225.32 g/mol. Its IUPAC name is N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine
PubChem CID114354697
Molecular FormulaC9H15N5S
Molecular Weight225.32 g/mol
Exact Mass225.10
IUPAC NameN-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine
SMILESCCNCc1nn2c(C(C)C)nnc2s1
InChIInChI=1S/C9H15N5S/c1-4-10-5-7-13-14-8(6(2)3)11-12-9(14)15-7/h6,10H,4-5H2,1-3H3
InChIKeyLJZAGFBKNGBJAR-UHFFFAOYSA-N
XLogP1.42
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine?
The IUPAC name of N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine (CID 114354697) is N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine is CCNCc1nn2c(C(C)C)nnc2s1.
What is the InChIKey of N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine?
The InChIKey is LJZAGFBKNGBJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5S/c1-4-10-5-7-13-14-8(6(2)3)11-12-9(14)15-7/h6,10H,4-5H2,1-3H3.
What are the key properties of N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine?
N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine has a molecular weight of 225.32 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]ethanamine is sourced from PubChem (CID 114354697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).