[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine

C8H14N4O — CID 65335042

IUPAC[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESNCc1nc(C2CCOCC2)n[nH]1
InChIInChI=1S/C8H14N4O/c9-5-7-10-8(12-11-7)6-1-3-13-4-2-6/h6H,1-5,9H2,(H,10,11,12)
InChIKeyVQXSKHZPJBCSIZ-UHFFFAOYSA-N
MW182.23 g/mol
LogP0.16
Rot. Bonds2

About [3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine

[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine (PubChem CID 65335042) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is [3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine
PubChem CID65335042
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESNCc1nc(C2CCOCC2)n[nH]1
InChIInChI=1S/C8H14N4O/c9-5-7-10-8(12-11-7)6-1-3-13-4-2-6/h6H,1-5,9H2,(H,10,11,12)
InChIKeyVQXSKHZPJBCSIZ-UHFFFAOYSA-N
XLogP0.16
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine?
The IUPAC name of [3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine (CID 65335042) is [3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine.
What is the SMILES notation for [3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine?
The canonical SMILES for [3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine is NCc1nc(C2CCOCC2)n[nH]1.
What is the InChIKey of [3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine?
The InChIKey is VQXSKHZPJBCSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c9-5-7-10-8(12-11-7)6-1-3-13-4-2-6/h6H,1-5,9H2,(H,10,11,12).
What are the key properties of [3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine?
[3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine has a molecular weight of 182.23 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methanamine is sourced from PubChem (CID 65335042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).