N-methyl-1-(1H-1,2,4-triazol-5-yl)methanamine

C4H8N4 — CID 54594622

IUPACN-methyl-1-(1H-1,2,4-triazol-5-yl)methanamine
SMILESCNCc1ncn[nH]1
InChIInChI=1S/C4H8N4/c1-5-2-4-6-3-7-8-4/h3,5H,2H2,1H3,(H,6,7,8)
InChIKeySWNQOXSCLKXPSJ-UHFFFAOYSA-N
MW112.14 g/mol
LogP-0.48
Rot. Bonds2

About N-methyl-1-(1H-1,2,4-triazol-5-yl)methanamine

N-methyl-1-(1H-1,2,4-triazol-5-yl)methanamine (PubChem CID 54594622) has the molecular formula C4H8N4 and a molecular weight of 112.14 g/mol. Its IUPAC name is N-methyl-1-(1H-1,2,4-triazol-5-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(1H-1,2,4-triazol-5-yl)methanamine
PubChem CID54594622
Molecular FormulaC4H8N4
Molecular Weight112.14 g/mol
Exact Mass112.07
IUPAC NameN-methyl-1-(1H-1,2,4-triazol-5-yl)methanamine
SMILESCNCc1ncn[nH]1
InChIInChI=1S/C4H8N4/c1-5-2-4-6-3-7-8-4/h3,5H,2H2,1H3,(H,6,7,8)
InChIKeySWNQOXSCLKXPSJ-UHFFFAOYSA-N
XLogP-0.48
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.14
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(1H-1,2,4-triazol-5-yl)methanamine?
The IUPAC name of N-methyl-1-(1H-1,2,4-triazol-5-yl)methanamine (CID 54594622) is N-methyl-1-(1H-1,2,4-triazol-5-yl)methanamine.
What is the SMILES notation for N-methyl-1-(1H-1,2,4-triazol-5-yl)methanamine?
The canonical SMILES for N-methyl-1-(1H-1,2,4-triazol-5-yl)methanamine is CNCc1ncn[nH]1.
What is the InChIKey of N-methyl-1-(1H-1,2,4-triazol-5-yl)methanamine?
The InChIKey is SWNQOXSCLKXPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N4/c1-5-2-4-6-3-7-8-4/h3,5H,2H2,1H3,(H,6,7,8).
What are the key properties of N-methyl-1-(1H-1,2,4-triazol-5-yl)methanamine?
N-methyl-1-(1H-1,2,4-triazol-5-yl)methanamine has a molecular weight of 112.14 g/mol, XLogP of -0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(1H-1,2,4-triazol-5-yl)methanamine is sourced from PubChem (CID 54594622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).