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

C8H13N5S — CID 130168016

IUPAC3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine
SMILESCc1nnc2sc(C(C)CCN)nn12
InChIInChI=1S/C8H13N5S/c1-5(3-4-9)7-12-13-6(2)10-11-8(13)14-7/h5H,3-4,9H2,1-2H3
InChIKeyNPCRSLKTILKNNC-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.95
Rot. Bonds3

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

3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine (PubChem CID 130168016) has the molecular formula C8H13N5S and a molecular weight of 211.29 g/mol. Its IUPAC name is 3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine.

Molecular Properties

Compound Name3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine
PubChem CID130168016
Molecular FormulaC8H13N5S
Molecular Weight211.29 g/mol
Exact Mass211.09
IUPAC Name3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine
SMILESCc1nnc2sc(C(C)CCN)nn12
InChIInChI=1S/C8H13N5S/c1-5(3-4-9)7-12-13-6(2)10-11-8(13)14-7/h5H,3-4,9H2,1-2H3
InChIKeyNPCRSLKTILKNNC-UHFFFAOYSA-N
XLogP0.95
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine?
The IUPAC name of 3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine (CID 130168016) is 3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine.
What is the SMILES notation for 3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine?
The canonical SMILES for 3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine is Cc1nnc2sc(C(C)CCN)nn12.
What is the InChIKey of 3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine?
The InChIKey is NPCRSLKTILKNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5S/c1-5(3-4-9)7-12-13-6(2)10-11-8(13)14-7/h5H,3-4,9H2,1-2H3.
What are the key properties of 3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine?
3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine has a molecular weight of 211.29 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)butan-1-amine is sourced from PubChem (CID 130168016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).