3-N-(oxan-3-yl)-1H-1,2,4-triazole-3,5-diamine

C7H13N5O — CID 66274730

IUPAC3-N-(oxan-3-yl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NC2CCCOC2)n[nH]1
InChIInChI=1S/C7H13N5O/c8-6-10-7(12-11-6)9-5-2-1-3-13-4-5/h5H,1-4H2,(H4,8,9,10,11,12)
InChIKeyRETQGVXHVMLYBP-UHFFFAOYSA-N
MW183.21 g/mol
LogP-0.02
Rot. Bonds2

About 3-N-(oxan-3-yl)-1H-1,2,4-triazole-3,5-diamine

3-N-(oxan-3-yl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 66274730) has the molecular formula C7H13N5O and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-N-(oxan-3-yl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(oxan-3-yl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID66274730
Molecular FormulaC7H13N5O
Molecular Weight183.21 g/mol
Exact Mass183.11
IUPAC Name3-N-(oxan-3-yl)-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(NC2CCCOC2)n[nH]1
InChIInChI=1S/C7H13N5O/c8-6-10-7(12-11-6)9-5-2-1-3-13-4-5/h5H,1-4H2,(H4,8,9,10,11,12)
InChIKeyRETQGVXHVMLYBP-UHFFFAOYSA-N
XLogP-0.02
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-(oxan-3-yl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(oxan-3-yl)-1H-1,2,4-triazole-3,5-diamine (CID 66274730) is 3-N-(oxan-3-yl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(oxan-3-yl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(oxan-3-yl)-1H-1,2,4-triazole-3,5-diamine is Nc1nc(NC2CCCOC2)n[nH]1.
What is the InChIKey of 3-N-(oxan-3-yl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is RETQGVXHVMLYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5O/c8-6-10-7(12-11-6)9-5-2-1-3-13-4-5/h5H,1-4H2,(H4,8,9,10,11,12).
What are the key properties of 3-N-(oxan-3-yl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(oxan-3-yl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 183.21 g/mol, XLogP of -0.02, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(oxan-3-yl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66274730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).