[1-(1,2,4-oxadiazol-3-ylmethyl)triazol-4-yl]methanamine

C6H8N6O — CID 62056262

IUPAC[1-(1,2,4-oxadiazol-3-ylmethyl)triazol-4-yl]methanamine
SMILESNCc1cn(Cc2ncon2)nn1
InChIInChI=1S/C6H8N6O/c7-1-5-2-12(11-9-5)3-6-8-4-13-10-6/h2,4H,1,3,7H2
InChIKeySDAHELHRUFBNKZ-UHFFFAOYSA-N
MW180.17 g/mol
LogP-0.83
Rot. Bonds3

About [1-(1,2,4-oxadiazol-3-ylmethyl)triazol-4-yl]methanamine

[1-(1,2,4-oxadiazol-3-ylmethyl)triazol-4-yl]methanamine (PubChem CID 62056262) has the molecular formula C6H8N6O and a molecular weight of 180.17 g/mol. Its IUPAC name is [1-(1,2,4-oxadiazol-3-ylmethyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(1,2,4-oxadiazol-3-ylmethyl)triazol-4-yl]methanamine
PubChem CID62056262
Molecular FormulaC6H8N6O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name[1-(1,2,4-oxadiazol-3-ylmethyl)triazol-4-yl]methanamine
SMILESNCc1cn(Cc2ncon2)nn1
InChIInChI=1S/C6H8N6O/c7-1-5-2-12(11-9-5)3-6-8-4-13-10-6/h2,4H,1,3,7H2
InChIKeySDAHELHRUFBNKZ-UHFFFAOYSA-N
XLogP-0.83
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(1,2,4-oxadiazol-3-ylmethyl)triazol-4-yl]methanamine?
The IUPAC name of [1-(1,2,4-oxadiazol-3-ylmethyl)triazol-4-yl]methanamine (CID 62056262) is [1-(1,2,4-oxadiazol-3-ylmethyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-(1,2,4-oxadiazol-3-ylmethyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-(1,2,4-oxadiazol-3-ylmethyl)triazol-4-yl]methanamine is NCc1cn(Cc2ncon2)nn1.
What is the InChIKey of [1-(1,2,4-oxadiazol-3-ylmethyl)triazol-4-yl]methanamine?
The InChIKey is SDAHELHRUFBNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N6O/c7-1-5-2-12(11-9-5)3-6-8-4-13-10-6/h2,4H,1,3,7H2.
What are the key properties of [1-(1,2,4-oxadiazol-3-ylmethyl)triazol-4-yl]methanamine?
[1-(1,2,4-oxadiazol-3-ylmethyl)triazol-4-yl]methanamine has a molecular weight of 180.17 g/mol, XLogP of -0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,2,4-oxadiazol-3-ylmethyl)triazol-4-yl]methanamine is sourced from PubChem (CID 62056262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).