[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methylazanium

C9H17N4O+ — CID 169041820

IUPAC[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methylazanium
SMILES[NH3+]Cc1ncnn1CC1CCOCC1
InChIInChI=1S/C9H16N4O/c10-5-9-11-7-12-13(9)6-8-1-3-14-4-2-8/h7-8H,1-6,10H2/p+1
InChIKeyRITGQKIMSRLLHM-UHFFFAOYSA-O
MW197.26 g/mol
LogP-0.55
Rot. Bonds3

About [2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methylazanium

[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methylazanium (PubChem CID 169041820) has the molecular formula C9H17N4O+ and a molecular weight of 197.26 g/mol. Its IUPAC name is [2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methylazanium.

Molecular Properties

Compound Name[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methylazanium
PubChem CID169041820
Molecular FormulaC9H17N4O+
Molecular Weight197.26 g/mol
Exact Mass197.14
IUPAC Name[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methylazanium
SMILES[NH3+]Cc1ncnn1CC1CCOCC1
InChIInChI=1S/C9H16N4O/c10-5-9-11-7-12-13(9)6-8-1-3-14-4-2-8/h7-8H,1-6,10H2/p+1
InChIKeyRITGQKIMSRLLHM-UHFFFAOYSA-O
XLogP-0.55
TPSA67.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methylazanium?
The IUPAC name of [2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methylazanium (CID 169041820) is [2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methylazanium.
What is the SMILES notation for [2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methylazanium?
The canonical SMILES for [2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methylazanium is [NH3+]Cc1ncnn1CC1CCOCC1.
What is the InChIKey of [2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methylazanium?
The InChIKey is RITGQKIMSRLLHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16N4O/c10-5-9-11-7-12-13(9)6-8-1-3-14-4-2-8/h7-8H,1-6,10H2/p+1.
What are the key properties of [2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methylazanium?
[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methylazanium has a molecular weight of 197.26 g/mol, XLogP of -0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methylazanium is sourced from PubChem (CID 169041820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).