N-methyl-1-(1,2,4-triazolidin-3-yl)methanamine

C4H12N4 — CID 118478592

IUPACN-methyl-1-(1,2,4-triazolidin-3-yl)methanamine
SMILESCNCC1NCNN1
InChIInChI=1S/C4H12N4/c1-5-2-4-6-3-7-8-4/h4-8H,2-3H2,1H3
InChIKeyPLKHGTUTLYMTMR-UHFFFAOYSA-N
MW116.17 g/mol
LogP-1.81
Rot. Bonds2

About N-methyl-1-(1,2,4-triazolidin-3-yl)methanamine

N-methyl-1-(1,2,4-triazolidin-3-yl)methanamine (PubChem CID 118478592) has the molecular formula C4H12N4 and a molecular weight of 116.17 g/mol. Its IUPAC name is N-methyl-1-(1,2,4-triazolidin-3-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(1,2,4-triazolidin-3-yl)methanamine
PubChem CID118478592
Molecular FormulaC4H12N4
Molecular Weight116.17 g/mol
Exact Mass116.11
IUPAC NameN-methyl-1-(1,2,4-triazolidin-3-yl)methanamine
SMILESCNCC1NCNN1
InChIInChI=1S/C4H12N4/c1-5-2-4-6-3-7-8-4/h4-8H,2-3H2,1H3
InChIKeyPLKHGTUTLYMTMR-UHFFFAOYSA-N
XLogP-1.81
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.17
LogP ≤ 5-1.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(1,2,4-triazolidin-3-yl)methanamine?
The IUPAC name of N-methyl-1-(1,2,4-triazolidin-3-yl)methanamine (CID 118478592) is N-methyl-1-(1,2,4-triazolidin-3-yl)methanamine.
What is the SMILES notation for N-methyl-1-(1,2,4-triazolidin-3-yl)methanamine?
The canonical SMILES for N-methyl-1-(1,2,4-triazolidin-3-yl)methanamine is CNCC1NCNN1.
What is the InChIKey of N-methyl-1-(1,2,4-triazolidin-3-yl)methanamine?
The InChIKey is PLKHGTUTLYMTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N4/c1-5-2-4-6-3-7-8-4/h4-8H,2-3H2,1H3.
What are the key properties of N-methyl-1-(1,2,4-triazolidin-3-yl)methanamine?
N-methyl-1-(1,2,4-triazolidin-3-yl)methanamine has a molecular weight of 116.17 g/mol, XLogP of -1.81, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(1,2,4-triazolidin-3-yl)methanamine is sourced from PubChem (CID 118478592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).