N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]pentan-1-amine

C9H18N4O — CID 106598130

IUPACN-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]pentan-1-amine
SMILESCNCCCC(C)Oc1ncn(C)n1
InChIInChI=1S/C9H18N4O/c1-8(5-4-6-10-2)14-9-11-7-13(3)12-9/h7-8,10H,4-6H2,1-3H3
InChIKeyXGIYWCXBOAGMRL-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.58
Rot. Bonds6

About N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]pentan-1-amine

N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]pentan-1-amine (PubChem CID 106598130) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]pentan-1-amine.

Molecular Properties

Compound NameN-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]pentan-1-amine
PubChem CID106598130
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC NameN-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]pentan-1-amine
SMILESCNCCCC(C)Oc1ncn(C)n1
InChIInChI=1S/C9H18N4O/c1-8(5-4-6-10-2)14-9-11-7-13(3)12-9/h7-8,10H,4-6H2,1-3H3
InChIKeyXGIYWCXBOAGMRL-UHFFFAOYSA-N
XLogP0.58
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]pentan-1-amine?
The IUPAC name of N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]pentan-1-amine (CID 106598130) is N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]pentan-1-amine.
What is the SMILES notation for N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]pentan-1-amine?
The canonical SMILES for N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]pentan-1-amine is CNCCCC(C)Oc1ncn(C)n1.
What is the InChIKey of N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]pentan-1-amine?
The InChIKey is XGIYWCXBOAGMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O/c1-8(5-4-6-10-2)14-9-11-7-13(3)12-9/h7-8,10H,4-6H2,1-3H3.
What are the key properties of N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]pentan-1-amine?
N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]pentan-1-amine has a molecular weight of 198.27 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)oxy]pentan-1-amine is sourced from PubChem (CID 106598130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).