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

C7H12N4O — CID 156801763

IUPAC[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine
SMILESNCC1(Cn2cncn2)COC1
InChIInChI=1S/C7H12N4O/c8-1-7(3-12-4-7)2-11-6-9-5-10-11/h5-6H,1-4,8H2
InChIKeyXCLZQNXTTARXOP-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.75
Rot. Bonds3

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

[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine (PubChem CID 156801763) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is [3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine.

Molecular Properties

Compound Name[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine
PubChem CID156801763
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine
SMILESNCC1(Cn2cncn2)COC1
InChIInChI=1S/C7H12N4O/c8-1-7(3-12-4-7)2-11-6-9-5-10-11/h5-6H,1-4,8H2
InChIKeyXCLZQNXTTARXOP-UHFFFAOYSA-N
XLogP-0.75
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine?
The IUPAC name of [3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine (CID 156801763) is [3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine.
What is the SMILES notation for [3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine?
The canonical SMILES for [3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine is NCC1(Cn2cncn2)COC1.
What is the InChIKey of [3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine?
The InChIKey is XCLZQNXTTARXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c8-1-7(3-12-4-7)2-11-6-9-5-10-11/h5-6H,1-4,8H2.
What are the key properties of [3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine?
[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine has a molecular weight of 168.20 g/mol, XLogP of -0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine is sourced from PubChem (CID 156801763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).