[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

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Related Compounds

1-methyl-3-(oxan-4-yl)-1H-1,2,4-triazol-5-amine
CID 84110719
2,5-Dimethyl-N-[(4-methyloxan-4-YL)methyl]-1,2,4-triazol-3-amine
CID 86801674
N-[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]oxan-4-amine
CID 125440078
4-Fluoro-4-(methoxymethyl)-5-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]pentan-1-amine
CID 103392382
(3S,5S)-5-[1-isopropyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]-1-methylpyrrolidin-3-amine
CID 74238346
[2-(Oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methanamine
CID 65648870
N-[[2-(oxan-4-ylmethyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 65650815
5-(Oxan-4-yl)-1-propan-2-yl-1,2,4-triazole
CID 67734820
1-Methyl-5-(oxan-4-yl)-1,2,4-triazole
CID 67746869
Ethane;1-methyl-5-(oxan-4-yl)-1,2,4-triazole
CID 143941238
1,3-Dimethyl-5-(oxan-4-yl)-1,2,4-triazole
CID 146512062
1-(Oxan-4-ylmethyl)-1,2,4-triazole-3-carboxamide
CID 156283398

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).