3-(azepan-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C15H18N6S — CID 47001103

IUPAC3-(azepan-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1cc(-c2nn3c(CN4CCCCCC4)nnc3s2)ccn1
InChIInChI=1S/C15H18N6S/c1-2-4-10-20(9-3-1)11-13-17-18-15-21(13)19-14(22-15)12-5-7-16-8-6-12/h5-8H,1-4,9-11H2
InChIKeyLMLRUCPHVSQHDK-UHFFFAOYSA-N
MW314.42 g/mol
LogP2.62
Rot. Bonds3

About 3-(azepan-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(azepan-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 47001103) has the molecular formula C15H18N6S and a molecular weight of 314.42 g/mol. Its IUPAC name is 3-(azepan-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(azepan-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID47001103
Molecular FormulaC15H18N6S
Molecular Weight314.42 g/mol
Exact Mass314.13
IUPAC Name3-(azepan-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESc1cc(-c2nn3c(CN4CCCCCC4)nnc3s2)ccn1
InChIInChI=1S/C15H18N6S/c1-2-4-10-20(9-3-1)11-13-17-18-15-21(13)19-14(22-15)12-5-7-16-8-6-12/h5-8H,1-4,9-11H2
InChIKeyLMLRUCPHVSQHDK-UHFFFAOYSA-N
XLogP2.62
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(azepan-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 47001103) is 3-(azepan-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(azepan-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(azepan-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is c1cc(-c2nn3c(CN4CCCCCC4)nnc3s2)ccn1.
What is the InChIKey of 3-(azepan-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is LMLRUCPHVSQHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6S/c1-2-4-10-20(9-3-1)11-13-17-18-15-21(13)19-14(22-15)12-5-7-16-8-6-12/h5-8H,1-4,9-11H2.
What are the key properties of 3-(azepan-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(azepan-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 314.42 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylmethyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 47001103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).