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

C8H14N4O — CID 156801741

IUPACN-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine
SMILESCNCC1(Cn2cncn2)COC1
InChIInChI=1S/C8H14N4O/c1-9-2-8(4-13-5-8)3-12-7-10-6-11-12/h6-7,9H,2-5H2,1H3
InChIKeyVSTGZKJUTLREJL-UHFFFAOYSA-N
MW182.23 g/mol
LogP-0.49
Rot. Bonds4

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

N-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine (PubChem CID 156801741) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is N-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine
PubChem CID156801741
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC NameN-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine
SMILESCNCC1(Cn2cncn2)COC1
InChIInChI=1S/C8H14N4O/c1-9-2-8(4-13-5-8)3-12-7-10-6-11-12/h6-7,9H,2-5H2,1H3
InChIKeyVSTGZKJUTLREJL-UHFFFAOYSA-N
XLogP-0.49
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine?
The IUPAC name of N-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine (CID 156801741) is N-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine.
What is the SMILES notation for N-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine?
The canonical SMILES for N-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine is CNCC1(Cn2cncn2)COC1.
What is the InChIKey of N-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine?
The InChIKey is VSTGZKJUTLREJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-9-2-8(4-13-5-8)3-12-7-10-6-11-12/h6-7,9H,2-5H2,1H3.
What are the key properties of N-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine?
N-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine has a molecular weight of 182.23 g/mol, XLogP of -0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)oxetan-3-yl]methanamine is sourced from PubChem (CID 156801741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).