2-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]ethanamine

C9H14N6S — CID 82221519

IUPAC2-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]ethanamine
SMILESCC(C)c1nnc(-n2nncc2CCN)s1
InChIInChI=1S/C9H14N6S/c1-6(2)8-12-13-9(16-8)15-7(3-4-10)5-11-14-15/h5-6H,3-4,10H2,1-2H3
InChIKeyPSHRAFZIGWDHJE-UHFFFAOYSA-N
MW238.32 g/mol
LogP0.74
Rot. Bonds4

About 2-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]ethanamine

2-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]ethanamine (PubChem CID 82221519) has the molecular formula C9H14N6S and a molecular weight of 238.32 g/mol. Its IUPAC name is 2-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]ethanamine
PubChem CID82221519
Molecular FormulaC9H14N6S
Molecular Weight238.32 g/mol
Exact Mass238.10
IUPAC Name2-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]ethanamine
SMILESCC(C)c1nnc(-n2nncc2CCN)s1
InChIInChI=1S/C9H14N6S/c1-6(2)8-12-13-9(16-8)15-7(3-4-10)5-11-14-15/h5-6H,3-4,10H2,1-2H3
InChIKeyPSHRAFZIGWDHJE-UHFFFAOYSA-N
XLogP0.74
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]ethanamine?
The IUPAC name of 2-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]ethanamine (CID 82221519) is 2-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]ethanamine?
The canonical SMILES for 2-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]ethanamine is CC(C)c1nnc(-n2nncc2CCN)s1.
What is the InChIKey of 2-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]ethanamine?
The InChIKey is PSHRAFZIGWDHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6S/c1-6(2)8-12-13-9(16-8)15-7(3-4-10)5-11-14-15/h5-6H,3-4,10H2,1-2H3.
What are the key properties of 2-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]ethanamine?
2-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]ethanamine has a molecular weight of 238.32 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)triazol-4-yl]ethanamine is sourced from PubChem (CID 82221519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).