N-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide

C12H9N5O3S — CID 110384607

IUPACN-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1nn2cnnc2s1
InChIInChI=1S/C12H9N5O3S/c18-10(11-16-17-5-14-15-12(17)21-11)13-4-7-1-2-8-9(3-7)20-6-19-8/h1-3,5H,4,6H2,(H,13,18)
InChIKeyAZOJCRDBGXKZHI-UHFFFAOYSA-N
MW303.30 g/mol
LogP0.84
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (PubChem CID 110384607) has the molecular formula C12H9N5O3S and a molecular weight of 303.30 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
PubChem CID110384607
Molecular FormulaC12H9N5O3S
Molecular Weight303.30 g/mol
Exact Mass303.04
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1nn2cnnc2s1
InChIInChI=1S/C12H9N5O3S/c18-10(11-16-17-5-14-15-12(17)21-11)13-4-7-1-2-8-9(3-7)20-6-19-8/h1-3,5H,4,6H2,(H,13,18)
InChIKeyAZOJCRDBGXKZHI-UHFFFAOYSA-N
XLogP0.84
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide (CID 110384607) is N-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1nn2cnnc2s1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
The InChIKey is AZOJCRDBGXKZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3S/c18-10(11-16-17-5-14-15-12(17)21-11)13-4-7-1-2-8-9(3-7)20-6-19-8/h1-3,5H,4,6H2,(H,13,18).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide has a molecular weight of 303.30 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide is sourced from PubChem (CID 110384607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).